2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide

C20H23BrN4O4S — CID 11191150

IUPAC2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=C(NNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2Br)CC1)c1cccnc1
InChIInChI=1S/C20H23BrN4O4S/c21-17-5-1-2-6-18(17)30(28,29)23-12-14-7-9-15(10-8-14)19(26)24-25-20(27)16-4-3-11-22-13-16/h1-6,11,13-15,23H,7-10,12H2,(H,24,26)(H,25,27)
InChIKeyBLMIFLZDVPNAHG-UHFFFAOYSA-N
MW495.40 g/mol
LogP2.39
Rot. Bonds6

About 2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide

2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide (PubChem CID 11191150) has the molecular formula C20H23BrN4O4S and a molecular weight of 495.40 g/mol. Its IUPAC name is 2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide
PubChem CID11191150
Molecular FormulaC20H23BrN4O4S
Molecular Weight495.40 g/mol
Exact Mass494.06
IUPAC Name2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=C(NNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2Br)CC1)c1cccnc1
InChIInChI=1S/C20H23BrN4O4S/c21-17-5-1-2-6-18(17)30(28,29)23-12-14-7-9-15(10-8-14)19(26)24-25-20(27)16-4-3-11-22-13-16/h1-6,11,13-15,23H,7-10,12H2,(H,24,26)(H,25,27)
InChIKeyBLMIFLZDVPNAHG-UHFFFAOYSA-N
XLogP2.39
TPSA117.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.40
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-bromophenyl)sulfonylamino]-N-(1-pyridin-3-ylethylideneamino)benzamide
CID 3906928
N'-Benzenesulphono-N-nicotinohydrazide
CID 73099
Nicotinic p-tolylsulfonylhydrazide
CID 22685
2-[(4-bromophenyl)sulfonylamino]-N-ethyl-N-(pyridin-4-ylmethyl)benzamide
CID 2345972
Cambridge id 6653974
CID 23848377
2-[(4-bromophenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 2443798
4-bromo-N'-isonicotinoylbenzenesulfonohydrazide
CID 1035441
4-bromo-N'-[2-(1H-pyrrol-1-yl)benzoyl]benzenesulfonohydrazide
CID 1481257
N-(4-bromophenyl)sulfonylpyridine-3-carboxamide
CID 57401637
N'-(benzenesulfonyl)-5-phenylpyridine-3-carbohydrazide
CID 135298624
N'-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyridine-3-carbohydrazide
CID 3192921
(5-bromo(3-pyridyl))-N-(phenylsulfonyl)carboxamide
CID 4677622

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide (CID 11191150) is 2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide is O=C(NNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2Br)CC1)c1cccnc1.
What is the InChIKey of 2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide?
The InChIKey is BLMIFLZDVPNAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O4S/c21-17-5-1-2-6-18(17)30(28,29)23-12-14-7-9-15(10-8-14)19(26)24-25-20(27)16-4-3-11-22-13-16/h1-6,11,13-15,23H,7-10,12H2,(H,24,26)(H,25,27).
What are the key properties of 2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide?
2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide has a molecular weight of 495.40 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide is sourced from PubChem (CID 11191150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).