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

C20H23BrN4O4S — CID 11156177

IUPAC4-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=C(NNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Br)cc2)CC1)c1cccnc1
InChIInChI=1S/C20H23BrN4O4S/c21-17-7-9-18(10-8-17)30(28,29)23-12-14-3-5-15(6-4-14)19(26)24-25-20(27)16-2-1-11-22-13-16/h1-2,7-11,13-15,23H,3-6,12H2,(H,24,26)(H,25,27)
InChIKeyVXTCQDUDAMBGEX-UHFFFAOYSA-N
MW495.40 g/mol
LogP2.39
Rot. Bonds6

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

4-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide (PubChem CID 11156177) has the molecular formula C20H23BrN4O4S and a molecular weight of 495.40 g/mol. Its IUPAC name is 4-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide
PubChem CID11156177
Molecular FormulaC20H23BrN4O4S
Molecular Weight495.40 g/mol
Exact Mass494.06
IUPAC Name4-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide
SMILESO=C(NNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Br)cc2)CC1)c1cccnc1
InChIInChI=1S/C20H23BrN4O4S/c21-17-7-9-18(10-8-17)30(28,29)23-12-14-3-5-15(6-4-14)19(26)24-25-20(27)16-2-1-11-22-13-16/h1-2,7-11,13-15,23H,3-6,12H2,(H,24,26)(H,25,27)
InChIKeyVXTCQDUDAMBGEX-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'}

Analyze 4-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]-4-(trifluoromethyl)benzenesulfonamide
CID 11784998
2-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide
CID 11191150
4-(benzenesulfonamidomethyl)-N-(pyridin-3-ylmethyl)cyclohexane-1-carboxamide
CID 3444702
4-methyl-N-[[4-[(pyridine-2-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide
CID 11154648
4-ethyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 90521148
methyl N-[4-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methylsulfamoyl]phenyl]carbamate
CID 71806969
3,4-difluoro-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]benzenesulfonamide
CID 90521160
N-(cyclobutylmethyl)pyridine-3-sulfonamide
CID 47331342
4-methoxy-N-[[(3S)-1-(pyridine-3-carbonyl)piperidin-3-yl]methyl]benzenesulfonamide
CID 42527977
4-[[(4-methoxyphenyl)sulfonylamino]methyl]-N-[(2R)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]cyclohexane-1-carboxamide
CID 124649118
N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]thiophene-2-sulfonamide
CID 90521136
N-[(1-pyridin-3-ylsulfonylpiperidin-4-yl)methyl]pyridine-3-carboxamide
CID 90521524

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide (CID 11156177) is 4-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide is O=C(NNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Br)cc2)CC1)c1cccnc1.
What is the InChIKey of 4-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide?
The InChIKey is VXTCQDUDAMBGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN4O4S/c21-17-7-9-18(10-8-17)30(28,29)23-12-14-3-5-15(6-4-14)19(26)24-25-20(27)16-2-1-11-22-13-16/h1-2,7-11,13-15,23H,3-6,12H2,(H,24,26)(H,25,27).
What are the key properties of 4-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide?
4-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 4-bromo-N-[[4-[(pyridine-3-carbonylamino)carbamoyl]cyclohexyl]methyl]benzenesulfonamide is sourced from PubChem (CID 11156177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).