N-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide

C21H16BrClN4O3S2 — CID 91059829

IUPACN-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
SMILESCC(NC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1nccc2sncc12)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrClN4O3S2/c1-12(13-2-4-14(22)5-3-13)26-20(28)16-7-6-15(23)10-18(16)27-32(29,30)21-17-11-25-31-19(17)8-9-24-21/h2-12,27H,1H3,(H,26,28)
InChIKeyLMRVNTXGTFIZEH-UHFFFAOYSA-N
MW551.88 g/mol
LogP5.40
Rot. Bonds6

About N-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide

N-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide (PubChem CID 91059829) has the molecular formula C21H16BrClN4O3S2 and a molecular weight of 551.88 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
PubChem CID91059829
Molecular FormulaC21H16BrClN4O3S2
Molecular Weight551.88 g/mol
Exact Mass549.95
IUPAC NameN-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide
SMILESCC(NC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1nccc2sncc12)c1ccc(Br)cc1
InChIInChI=1S/C21H16BrClN4O3S2/c1-12(13-2-4-14(22)5-3-13)26-20(28)16-7-6-15(23)10-18(16)27-32(29,30)21-17-11-25-31-19(17)8-9-24-21/h2-12,27H,1H3,(H,26,28)
InChIKeyLMRVNTXGTFIZEH-UHFFFAOYSA-N
XLogP5.40
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.88
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-bromo-4-fluorophenyl)-2-[[4-iodo-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzoyl]amino]propanoic acid
CID 75283320
4-bromo-N-[1-(4-chlorophenyl)ethyl]-2-(quinoxalin-5-ylsulfonylamino)benzamide
CID 11192016
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
3-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)naphthalene-2-carboxylic acid
CID 91001172
N-[(1S)-1-(4-bromophenyl)ethyl]-4-chloro-6-methylpyridine-3-carboxamide
CID 106832389
5-bromo-N-[1-(4-chlorophenyl)ethyl]-2-hydroxybenzamide
CID 103600185
N-[(1S)-1-(4-bromophenyl)ethyl]-4-chlorobenzamide
CID 7733481
N-[1-(4-chlorophenyl)ethyl]-6-methyl-4-(methylamino)pyridine-3-carboxamide
CID 81237023
2-[(5-bromo-6-chloro-3-pyridinyl)sulfonylamino]-5-chloro-N-(1-phenylethyl)benzamide
CID 11606192
5-bromo-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylbenzamide
CID 107868933
N-[(1S)-1-(4-bromophenyl)ethyl]-2-chlorofuran-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide (CID 91059829) is N-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide is CC(NC(=O)c1ccc(Cl)cc1NS(=O)(=O)c1nccc2sncc12)c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide?
The InChIKey is LMRVNTXGTFIZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClN4O3S2/c1-12(13-2-4-14(22)5-3-13)26-20(28)16-7-6-15(23)10-18(16)27-32(29,30)21-17-11-25-31-19(17)8-9-24-21/h2-12,27H,1H3,(H,26,28).
What are the key properties of N-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide?
N-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide has a molecular weight of 551.88 g/mol, XLogP of 5.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)ethyl]-4-chloro-2-([1,2]thiazolo[4,5-c]pyridin-4-ylsulfonylamino)benzamide is sourced from PubChem (CID 91059829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).