4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide

C14H19BrClNO3S — CID 62526692

IUPAC4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide
SMILESCC1CCC(CO)(NS(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C14H19BrClNO3S/c1-10-4-6-14(9-18,7-5-10)17-21(19,20)13-3-2-11(15)8-12(13)16/h2-3,8,10,17-18H,4-7,9H2,1H3
InChIKeyFJYKDCVIJJZHSJ-UHFFFAOYSA-N
MW396.73 g/mol
LogP3.32
Rot. Bonds4

About 4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide

4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide (PubChem CID 62526692) has the molecular formula C14H19BrClNO3S and a molecular weight of 396.73 g/mol. Its IUPAC name is 4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide
PubChem CID62526692
Molecular FormulaC14H19BrClNO3S
Molecular Weight396.73 g/mol
Exact Mass395.00
IUPAC Name4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide
SMILESCC1CCC(CO)(NS(=O)(=O)c2ccc(Br)cc2Cl)CC1
InChIInChI=1S/C14H19BrClNO3S/c1-10-4-6-14(9-18,7-5-10)17-21(19,20)13-3-2-11(15)8-12(13)16/h2-3,8,10,17-18H,4-7,9H2,1H3
InChIKeyFJYKDCVIJJZHSJ-UHFFFAOYSA-N
XLogP3.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.73
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(4-bromo-2-chlorophenyl)sulfonylamino]cyclobutyl]acetic acid
CID 79845918
2-chloro-4-fluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62525664
2-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-5-methylbenzenesulfonamide
CID 62525307
2,4-dibromo-N-[1-(hydroxymethyl)cyclobutyl]benzenesulfonamide
CID 115903054
5-amino-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-2-methylbenzenesulfonamide
CID 62526556
N-[1-(bromomethyl)-4-methylcyclohexyl]-2,5-dichlorobenzenesulfonamide
CID 114294026
2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]pyrimidine-5-sulfonamide
CID 62552865
4-bromo-2-chloro-N-(3-methyloxan-3-yl)benzenesulfonamide
CID 103896531
3-fluoro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide
CID 62525829
4-bromo-2-hydroxy-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzamide
CID 62525620
5-amino-N-[1-(hydroxymethyl)-4-methylcyclohexyl]-1H-pyrazole-4-sulfonamide
CID 62526726
4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62527403

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide?
The IUPAC name of 4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide (CID 62526692) is 4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide is CC1CCC(CO)(NS(=O)(=O)c2ccc(Br)cc2Cl)CC1.
What is the InChIKey of 4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide?
The InChIKey is FJYKDCVIJJZHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO3S/c1-10-4-6-14(9-18,7-5-10)17-21(19,20)13-3-2-11(15)8-12(13)16/h2-3,8,10,17-18H,4-7,9H2,1H3.
What are the key properties of 4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide?
4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide has a molecular weight of 396.73 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-N-[1-(hydroxymethyl)-4-methylcyclohexyl]benzenesulfonamide is sourced from PubChem (CID 62526692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).