methyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine

C27H26Cl2N4O5S2 — CID 161425532

IUPACmethyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine
SMILESCOC(=O)C(NC(=O)c1nc(-c2ccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2)cs1)C(C)C.c1ccncc1
InChIInChI=1S/C22H21Cl2N3O5S2.C5H5N/c1-12(2)19(22(29)32-3)26-20(28)21-25-17(11-33-21)13-4-7-15(8-5-13)27-34(30,31)18-9-6-14(23)10-16(18)24;1-2-4-6-5-3-1/h4-12,19,27H,1-3H3,(H,26,28);1-5H
InChIKeyVXHQUASKLFPHCX-UHFFFAOYSA-N
MW621.57 g/mol
LogP5.93
Rot. Bonds8

About methyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine

methyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine (PubChem CID 161425532) has the molecular formula C27H26Cl2N4O5S2 and a molecular weight of 621.57 g/mol. Its IUPAC name is methyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine.

Molecular Properties

Compound Namemethyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine
PubChem CID161425532
Molecular FormulaC27H26Cl2N4O5S2
Molecular Weight621.57 g/mol
Exact Mass620.07
IUPAC Namemethyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine
SMILESCOC(=O)C(NC(=O)c1nc(-c2ccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2)cs1)C(C)C.c1ccncc1
InChIInChI=1S/C22H21Cl2N3O5S2.C5H5N/c1-12(2)19(22(29)32-3)26-20(28)21-25-17(11-33-21)13-4-7-15(8-5-13)27-34(30,31)18-9-6-14(23)10-16(18)24;1-2-4-6-5-3-1/h4-12,19,27H,1-3H3,(H,26,28);1-5H
InChIKeyVXHQUASKLFPHCX-UHFFFAOYSA-N
XLogP5.93
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.57
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-[[4-[4-[(4-chloro-2-fluorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52933908
methyl 2-[[4-[4-[(2-chlorophenyl)carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52934823
methyl 2-[[4-[4-[(6-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate
CID 52935050
2,4-dichloro-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 69228032
3-chloro-N-[4-[(4-pyridin-4-yl-1,3-thiazol-2-yl)amino]phenyl]benzenesulfonamide
CID 110504097
4-amino-2-chloro-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 10761363
4-(benzenesulfonamido)-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 121043565
methyl (2S)-2-[(3-chloro-4-iodobenzoyl)amino]-3-methylbutanoate
CID 113251860
methyl 4-fluoro-3-[(4-phenyl-1,3-thiazol-2-yl)sulfamoyl]benzoate
CID 95038335
methyl 2-[(3-chlorothiophene-2-carbonyl)amino]-3-methylbutanoate
CID 80641746
N-[3-[(4-chlorophenyl)sulfamoyl]-4-methoxyphenyl]-2-phenyl-1,3-thiazole-4-carboxamide
CID 156859744
N-(3-chloro-4-fluorophenyl)-2-methoxy-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
CID 20974307

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine?
The IUPAC name of methyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine (CID 161425532) is methyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine.
What is the SMILES notation for methyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine?
The canonical SMILES for methyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine is COC(=O)C(NC(=O)c1nc(-c2ccc(NS(=O)(=O)c3ccc(Cl)cc3Cl)cc2)cs1)C(C)C.c1ccncc1.
What is the InChIKey of methyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine?
The InChIKey is VXHQUASKLFPHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21Cl2N3O5S2.C5H5N/c1-12(2)19(22(29)32-3)26-20(28)21-25-17(11-33-21)13-4-7-15(8-5-13)27-34(30,31)18-9-6-14(23)10-16(18)24;1-2-4-6-5-3-1/h4-12,19,27H,1-3H3,(H,26,28);1-5H.
What are the key properties of methyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine?
methyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine has a molecular weight of 621.57 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-[(2,4-dichlorophenyl)sulfonylamino]phenyl]-1,3-thiazole-2-carbonyl]amino]-3-methylbutanoate;pyridine is sourced from PubChem (CID 161425532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).