4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide

C21H16BrClN4O3S2 — CID 90932713

IUPAC4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)c1ccc(Br)cc1NS(=O)(=O)c1nccc2sncc12
InChIInChI=1S/C21H16BrClN4O3S2/c1-27(12-13-2-5-15(23)6-3-13)21(28)16-7-4-14(22)10-18(16)26-32(29,30)20-17-11-25-31-19(17)8-9-24-20/h2-11,26H,12H2,1H3
InChIKeyYMBYZQKXCOCCQR-UHFFFAOYSA-N
MW551.88 g/mol
LogP5.18
Rot. Bonds6

About 4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide

4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide (PubChem CID 90932713) has the molecular formula C21H16BrClN4O3S2 and a molecular weight of 551.88 g/mol. Its IUPAC name is 4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide.

Molecular Properties

Compound Name4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
PubChem CID90932713
Molecular FormulaC21H16BrClN4O3S2
Molecular Weight551.88 g/mol
Exact Mass549.95
IUPAC Name4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
SMILESCN(Cc1ccc(Cl)cc1)C(=O)c1ccc(Br)cc1NS(=O)(=O)c1nccc2sncc12
InChIInChI=1S/C21H16BrClN4O3S2/c1-27(12-13-2-5-15(23)6-3-13)21(28)16-7-4-14(22)10-18(16)26-32(29,30)20-17-11-25-31-19(17)8-9-24-20/h2-11,26H,12H2,1H3
InChIKeyYMBYZQKXCOCCQR-UHFFFAOYSA-N
XLogP5.18
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.88
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
CID 91059829
ethyl (2S)-3-(3-bromo-4-fluorophenyl)-2-[[4,5-dichloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoate
CID 91181296
4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoic acid
CID 91330754
N-[(2,6-dichlorophenyl)methyl]-4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
CID 91544023
3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 75283320
3-(4-chlorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]-3-methylbutanoic acid
CID 75283296
3-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)naphthalene-2-carboxylic acid
CID 91001172
2-amino-N-[(4-bromophenyl)methyl]-4-chloro-N-methylbenzamide
CID 61118172
N-[(4-chlorophenyl)methyl]-3-(ethylamino)-N-methylpyridine-4-carboxamide
CID 105069615
5-chloro-N-[(4-chlorophenyl)methyl]-N-methyl-2-(methylamino)benzamide
CID 62177619
2-[(4-chlorophenyl)sulfonylamino]-N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]benzamide
CID 38743723
5-bromo-2-chloro-N-[(4-ethylphenyl)methyl]-N-methylbenzamide
CID 60630930

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide?
The IUPAC name of 4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide (CID 90932713) is 4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide.
What is the SMILES notation for 4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide?
The canonical SMILES for 4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide is CN(Cc1ccc(Cl)cc1)C(=O)c1ccc(Br)cc1NS(=O)(=O)c1nccc2sncc12.
What is the InChIKey of 4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide?
The InChIKey is YMBYZQKXCOCCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN4O3S2/c1-27(12-13-2-5-15(23)6-3-13)21(28)16-7-4-14(22)10-18(16)26-32(29,30)20-17-11-25-31-19(17)8-9-24-20/h2-11,26H,12H2,1H3.
What are the key properties of 4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide?
4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide has a molecular weight of 551.88 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-chlorophenyl)methyl]-N-methyl-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide is sourced from PubChem (CID 90932713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).