N-hydroxyacetamide;methane;5-methoxyquinoline-8-sulfonyl chloride;3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxamide;methyl 3-amino-5-methyl-1,2-benzoxazole-6-carboxylate;methyl 4-cyano-5-fluoro-2-methylbenzoate;methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride

C74H77Cl2FN12O21S3 — CID 157281011

IUPACN-hydroxyacetamide;methane;5-methoxyquinoline-8-sulfonyl chloride;3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxamide;methyl 3-amino-5-methyl-1,2-benzoxazole-6-carboxylate;methyl 4-cyano-5-fluoro-2-methylbenzoate;methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride
SMILESC.C.C.CC(=O)NO.COC(=O)c1cc(F)c(C#N)cc1C.COC(=O)c1cc2onc(N)c2cc1C.COC(=O)c1cc2onc(NS(=O)(=O)c3ccc(OC)c4cccnc34)c2cc1C.COc1ccc(S(=O)(=O)Cl)c2ncccc12.COc1ccc(S(=O)(=O)Nc2noc3cc(C(N)=O)c(C)cc23)c2ncccc12.Cl
InChIInChI=1S/C20H17N3O6S.C19H16N4O5S.C10H8ClNO3S.C10H8FNO2.C10H10N2O3.C2H5NO2.3CH4.ClH/c1-11-9-14-16(10-13(11)20(24)28-3)29-22-19(14)23-30(25,26)17-7-6-15(27-2)12-5-4-8-21-18(12)17;1-10-8-13-15(9-12(10)18(20)24)28-22-19(13)23-29(25,26)16-6-5-14(27-2)11-4-3-7-21-17(11)16;1-15-8-4-5-9(16(11,13)14)10-7(8)3-2-6-12-10;1-6-3-7(5-12)9(11)4-8(6)10(13)14-2;1-5-3-7-8(15-12-9(7)11)4-6(5)10(13)14-2;1-2(4)3-5;;;;/h4-10H,1-3H3,(H,22,23);3-9H,1-2H3,(H2,20,24)(H,22,23);2-6H,1H3;3-4H,1-2H3;3-4H,1-2H3,(H2,11,12);5H,1H3,(H,3,4);3*1H4;1H
InChIKeyCCTCQFAGKDCHOW-UHFFFAOYSA-N
MW1656.60 g/mol
LogP13.18
Rot. Bonds14

About N-hydroxyacetamide;methane;5-methoxyquinoline-8-sulfonyl chloride;3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxamide;methyl 3-amino-5-methyl-1,2-benzoxazole-6-carboxylate;methyl 4-cyano-5-fluoro-2-methylbenzoate;methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride

N-hydroxyacetamide;methane;5-methoxyquinoline-8-sulfonyl chloride;3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxamide;methyl 3-amino-5-methyl-1,2-benzoxazole-6-carboxylate;methyl 4-cyano-5-fluoro-2-methylbenzoate;methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride (PubChem CID 157281011) has the molecular formula C74H77Cl2FN12O21S3 and a molecular weight of 1656.60 g/mol. Its IUPAC name is N-hydroxyacetamide;methane;5-methoxyquinoline-8-sulfonyl chloride;3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxamide;methyl 3-amino-5-methyl-1,2-benzoxazole-6-carboxylate;methyl 4-cyano-5-fluoro-2-methylbenzoate;methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride.

Molecular Properties

Compound NameN-hydroxyacetamide;methane;5-methoxyquinoline-8-sulfonyl chloride;3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxamide;methyl 3-amino-5-methyl-1,2-benzoxazole-6-carboxylate;methyl 4-cyano-5-fluoro-2-methylbenzoate;methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride
PubChem CID157281011
Molecular FormulaC74H77Cl2FN12O21S3
Molecular Weight1656.60 g/mol
Exact Mass1654.38
IUPAC NameN-hydroxyacetamide;methane;5-methoxyquinoline-8-sulfonyl chloride;3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxamide;methyl 3-amino-5-methyl-1,2-benzoxazole-6-carboxylate;methyl 4-cyano-5-fluoro-2-methylbenzoate;methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride
SMILESC.C.C.CC(=O)NO.COC(=O)c1cc(F)c(C#N)cc1C.COC(=O)c1cc2onc(N)c2cc1C.COC(=O)c1cc2onc(NS(=O)(=O)c3ccc(OC)c4cccnc34)c2cc1C.COc1ccc(S(=O)(=O)Cl)c2ncccc12.COc1ccc(S(=O)(=O)Nc2noc3cc(C(N)=O)c(C)cc23)c2ncccc12.Cl
InChIInChI=1S/C20H17N3O6S.C19H16N4O5S.C10H8ClNO3S.C10H8FNO2.C10H10N2O3.C2H5NO2.3CH4.ClH/c1-11-9-14-16(10-13(11)20(24)28-3)29-22-19(14)23-30(25,26)17-7-6-15(27-2)12-5-4-8-21-18(12)17;1-10-8-13-15(9-12(10)18(20)24)28-22-19(13)23-29(25,26)16-6-5-14(27-2)11-4-3-7-21-17(11)16;1-15-8-4-5-9(16(11,13)14)10-7(8)3-2-6-12-10;1-6-3-7(5-12)9(11)4-8(6)10(13)14-2;1-5-3-7-8(15-12-9(7)11)4-6(5)10(13)14-2;1-2(4)3-5;;;;/h4-10H,1-3H3,(H,22,23);3-9H,1-2H3,(H2,20,24)(H,22,23);2-6H,1H3;3-4H,1-2H3;3-4H,1-2H3,(H2,11,12);5H,1H3,(H,3,4);3*1H4;1H
InChIKeyCCTCQFAGKDCHOW-UHFFFAOYSA-N
XLogP13.18
TPSA492.06 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds14
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001656.60
LogP ≤ 513.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-hydroxyacetamide;methane;5-methoxyquinoline-8-sulfonyl chloride;3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxamide;methyl 3-amino-5-methyl-1,2-benzoxazole-6-carboxylate;methyl 4-cyano-5-fluoro-2-methylbenzoate;methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-hydroxyacetamide;methane;5-methoxyquinoline-8-sulfonyl chloride;3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxamide;methyl 3-amino-5-methyl-1,2-benzoxazole-6-carboxylate;methyl 4-cyano-5-fluoro-2-methylbenzoate;methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride?
The IUPAC name of N-hydroxyacetamide;methane;5-methoxyquinoline-8-sulfonyl chloride;3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxamide;methyl 3-amino-5-methyl-1,2-benzoxazole-6-carboxylate;methyl 4-cyano-5-fluoro-2-methylbenzoate;methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride (CID 157281011) is N-hydroxyacetamide;methane;5-methoxyquinoline-8-sulfonyl chloride;3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxamide;methyl 3-amino-5-methyl-1,2-benzoxazole-6-carboxylate;methyl 4-cyano-5-fluoro-2-methylbenzoate;methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride.
What is the SMILES notation for N-hydroxyacetamide;methane;5-methoxyquinoline-8-sulfonyl chloride;3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxamide;methyl 3-amino-5-methyl-1,2-benzoxazole-6-carboxylate;methyl 4-cyano-5-fluoro-2-methylbenzoate;methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride?
The canonical SMILES for N-hydroxyacetamide;methane;5-methoxyquinoline-8-sulfonyl chloride;3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxamide;methyl 3-amino-5-methyl-1,2-benzoxazole-6-carboxylate;methyl 4-cyano-5-fluoro-2-methylbenzoate;methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride is C.C.C.CC(=O)NO.COC(=O)c1cc(F)c(C#N)cc1C.COC(=O)c1cc2onc(N)c2cc1C.COC(=O)c1cc2onc(NS(=O)(=O)c3ccc(OC)c4cccnc34)c2cc1C.COc1ccc(S(=O)(=O)Cl)c2ncccc12.COc1ccc(S(=O)(=O)Nc2noc3cc(C(N)=O)c(C)cc23)c2ncccc12.Cl.
What is the InChIKey of N-hydroxyacetamide;methane;5-methoxyquinoline-8-sulfonyl chloride;3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxamide;methyl 3-amino-5-methyl-1,2-benzoxazole-6-carboxylate;methyl 4-cyano-5-fluoro-2-methylbenzoate;methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride?
The InChIKey is CCTCQFAGKDCHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O6S.C19H16N4O5S.C10H8ClNO3S.C10H8FNO2.C10H10N2O3.C2H5NO2.3CH4.ClH/c1-11-9-14-16(10-13(11)20(24)28-3)29-22-19(14)23-30(25,26)17-7-6-15(27-2)12-5-4-8-21-18(12)17;1-10-8-13-15(9-12(10)18(20)24)28-22-19(13)23-29(25,26)16-6-5-14(27-2)11-4-3-7-21-17(11)16;1-15-8-4-5-9(16(11,13)14)10-7(8)3-2-6-12-10;1-6-3-7(5-12)9(11)4-8(6)10(13)14-2;1-5-3-7-8(15-12-9(7)11)4-6(5)10(13)14-2;1-2(4)3-5;;;;/h4-10H,1-3H3,(H,22,23);3-9H,1-2H3,(H2,20,24)(H,22,23);2-6H,1H3;3-4H,1-2H3;3-4H,1-2H3,(H2,11,12);5H,1H3,(H,3,4);3*1H4;1H.
What are the key properties of N-hydroxyacetamide;methane;5-methoxyquinoline-8-sulfonyl chloride;3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxamide;methyl 3-amino-5-methyl-1,2-benzoxazole-6-carboxylate;methyl 4-cyano-5-fluoro-2-methylbenzoate;methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride?
N-hydroxyacetamide;methane;5-methoxyquinoline-8-sulfonyl chloride;3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxamide;methyl 3-amino-5-methyl-1,2-benzoxazole-6-carboxylate;methyl 4-cyano-5-fluoro-2-methylbenzoate;methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride has a molecular weight of 1656.60 g/mol, XLogP of 13.18, 14 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxyacetamide;methane;5-methoxyquinoline-8-sulfonyl chloride;3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxamide;methyl 3-amino-5-methyl-1,2-benzoxazole-6-carboxylate;methyl 4-cyano-5-fluoro-2-methylbenzoate;methyl 3-[(5-methoxyquinolin-8-yl)sulfonylamino]-5-methyl-1,2-benzoxazole-6-carboxylate;hydrochloride is sourced from PubChem (CID 157281011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).