propan-2-yl 3-[(8-methylquinolin-5-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate

C22H23N3O6S — CID 55559490

IUPACpropan-2-yl 3-[(8-methylquinolin-5-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])c2cccnc12
InChIInChI=1S/C22H23N3O6S/c1-14(2)31-21(26)13-18(16-7-4-5-9-19(16)25(27)28)24-32(29,30)20-11-10-15(3)22-17(20)8-6-12-23-22/h4-12,14,18,24H,13H2,1-3H3
InChIKeyXCNZKCZPFAQFEC-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.81
Rot. Bonds8

About propan-2-yl 3-[(8-methylquinolin-5-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate

propan-2-yl 3-[(8-methylquinolin-5-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate (PubChem CID 55559490) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is propan-2-yl 3-[(8-methylquinolin-5-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(8-methylquinolin-5-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate
PubChem CID55559490
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Namepropan-2-yl 3-[(8-methylquinolin-5-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate
SMILESCc1ccc(S(=O)(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])c2cccnc12
InChIInChI=1S/C22H23N3O6S/c1-14(2)31-21(26)13-18(16-7-4-5-9-19(16)25(27)28)24-32(29,30)20-11-10-15(3)22-17(20)8-6-12-23-22/h4-12,14,18,24H,13H2,1-3H3
InChIKeyXCNZKCZPFAQFEC-UHFFFAOYSA-N
XLogP3.81
TPSA128.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 3-[(2-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55434709
propan-2-yl 3-[(2-bromo-4-methylphenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55564872
propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate
CID 55434667
propan-2-yl 3-[(3-bromophenyl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55434691
propan-2-yl 3-acetamido-3-(2-nitrophenyl)propanoate
CID 43033972
propan-2-yl 3-[(5-methylthiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 51257124
propan-2-yl 3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 55440213
2-[(8-methylquinolin-5-yl)sulfonylamino]butanoic acid
CID 104773542
(2R)-2-[(8-methylquinolin-5-yl)sulfonylamino]butanoic acid
CID 103862690
propan-2-yl 3-[[4-(methoxysulfamoyl)benzoyl]amino]-3-(2-nitrophenyl)propanoate
CID 55821463
propan-2-yl 3-[(3-methylpiperidin-1-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate
CID 55598475
N-[(1S)-1-cyclopropylethyl]-8-methylquinoline-5-sulfonamide
CID 95933685

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(8-methylquinolin-5-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate?
The IUPAC name of propan-2-yl 3-[(8-methylquinolin-5-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate (CID 55559490) is propan-2-yl 3-[(8-methylquinolin-5-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for propan-2-yl 3-[(8-methylquinolin-5-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate?
The canonical SMILES for propan-2-yl 3-[(8-methylquinolin-5-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate is Cc1ccc(S(=O)(=O)NC(CC(=O)OC(C)C)c2ccccc2[N+](=O)[O-])c2cccnc12.
What is the InChIKey of propan-2-yl 3-[(8-methylquinolin-5-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate?
The InChIKey is XCNZKCZPFAQFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-14(2)31-21(26)13-18(16-7-4-5-9-19(16)25(27)28)24-32(29,30)20-11-10-15(3)22-17(20)8-6-12-23-22/h4-12,14,18,24H,13H2,1-3H3.
What are the key properties of propan-2-yl 3-[(8-methylquinolin-5-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate?
propan-2-yl 3-[(8-methylquinolin-5-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate has a molecular weight of 457.51 g/mol, XLogP of 3.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(8-methylquinolin-5-yl)sulfonylamino]-3-(2-nitrophenyl)propanoate is sourced from PubChem (CID 55559490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).