2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide

C20H22ClN3O4S2 — CID 42535681

IUPAC2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide
SMILESCC[C@H](C)[C@@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C20H22ClN3O4S2/c1-3-12(2)17(11-25)22-19(26)13-4-9-16-18(10-13)29-20(23-16)24-30(27,28)15-7-5-14(21)6-8-15/h4-10,12,17,25H,3,11H2,1-2H3,(H,22,26)(H,23,24)/t12-,17+/m0/s1
InChIKeyFSYSBSSTDIDPFK-YVEFUNNKSA-N
MW468.00 g/mol
LogP3.89
Rot. Bonds8

About 2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide

2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide (PubChem CID 42535681) has the molecular formula C20H22ClN3O4S2 and a molecular weight of 468.00 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide
PubChem CID42535681
Molecular FormulaC20H22ClN3O4S2
Molecular Weight468.00 g/mol
Exact Mass467.07
IUPAC Name2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide
SMILESCC[C@H](C)[C@@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C20H22ClN3O4S2/c1-3-12(2)17(11-25)22-19(26)13-4-9-16-18(10-13)29-20(23-16)24-30(27,28)15-7-5-14(21)6-8-15/h4-10,12,17,25H,3,11H2,1-2H3,(H,22,26)(H,23,24)/t12-,17+/m0/s1
InChIKeyFSYSBSSTDIDPFK-YVEFUNNKSA-N
XLogP3.89
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.00
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide with MolForge

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Related Compounds

2-[(4-chlorophenyl)sulfonylamino]-N-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1,3-benzothiazole-6-carboxamide
CID 42649926
4-[(6-ethoxycarbonyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 108782581
4-[(4-chlorophenyl)sulfonylamino]-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 121045055
N-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 16934052
4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 16934058
N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 28528726
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]-1,3-benzothiazol-6-yl]carbamoylamino]propanoate
CID 46382497
4-[(4-chlorophenyl)sulfonylamino]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 18575791
2-chloro-N-(1-methoxypropan-2-yl)-1,3-benzothiazole-6-carboxamide
CID 133167344
2-[(6-chloro-1,3-benzothiazol-2-yl)sulfamoyl]propanoic acid
CID 61454607
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)pyrimidine-5-sulfonamide
CID 43456406
N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 129127454

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide (CID 42535681) is 2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide is CC[C@H](C)[C@@H](CO)NC(=O)c1ccc2nc(NS(=O)(=O)c3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is FSYSBSSTDIDPFK-YVEFUNNKSA-N. The full InChI is InChI=1S/C20H22ClN3O4S2/c1-3-12(2)17(11-25)22-19(26)13-4-9-16-18(10-13)29-20(23-16)24-30(27,28)15-7-5-14(21)6-8-15/h4-10,12,17,25H,3,11H2,1-2H3,(H,22,26)(H,23,24)/t12-,17+/m0/s1.
What are the key properties of 2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide?
2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 468.00 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonylamino]-N-[(2S,3S)-1-hydroxy-3-methylpentan-2-yl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 42535681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).