5-bromo-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-sulfonamide

C12H17BrClNO3S2 — CID 80577795

IUPAC5-bromo-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-sulfonamide
SMILESCC1CCCC(CO)(NS(=O)(=O)c2cc(Cl)c(Br)s2)C1
InChIInChI=1S/C12H17BrClNO3S2/c1-8-3-2-4-12(6-8,7-16)15-20(17,18)10-5-9(14)11(13)19-10/h5,8,15-16H,2-4,6-7H2,1H3
InChIKeyWSDNSEYUVAKCEY-UHFFFAOYSA-N
MW402.76 g/mol
LogP3.38
Rot. Bonds4

About 5-bromo-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-sulfonamide

5-bromo-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-sulfonamide (PubChem CID 80577795) has the molecular formula C12H17BrClNO3S2 and a molecular weight of 402.76 g/mol. Its IUPAC name is 5-bromo-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-sulfonamide
PubChem CID80577795
Molecular FormulaC12H17BrClNO3S2
Molecular Weight402.76 g/mol
Exact Mass400.95
IUPAC Name5-bromo-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-sulfonamide
SMILESCC1CCCC(CO)(NS(=O)(=O)c2cc(Cl)c(Br)s2)C1
InChIInChI=1S/C12H17BrClNO3S2/c1-8-3-2-4-12(6-8,7-16)15-20(17,18)10-5-9(14)11(13)19-10/h5,8,15-16H,2-4,6-7H2,1H3
InChIKeyWSDNSEYUVAKCEY-UHFFFAOYSA-N
XLogP3.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62527403
3-amino-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62525698
2-chloro-4-fluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62525664
3-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62527752
4-amino-2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzenesulfonamide
CID 62525701
5-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]thiophene-2-sulfonamide
CID 115755592
N-[1-(hydroxymethyl)-3-methylcyclohexyl]cyclopropanesulfonamide
CID 64552221
1-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433142
5-bromo-4-chloro-N-(2,2-dimethylcyclohexyl)thiophene-2-sulfonamide
CID 80580128
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropane-2-sulfonamide
CID 55231623
5-bromo-2-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]benzamide
CID 62525811
5-bromo-4-chloro-N-(2-hydroxycyclohexyl)thiophene-2-sulfonamide
CID 80578058

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-sulfonamide (CID 80577795) is 5-bromo-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-sulfonamide is CC1CCCC(CO)(NS(=O)(=O)c2cc(Cl)c(Br)s2)C1.
What is the InChIKey of 5-bromo-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-sulfonamide?
The InChIKey is WSDNSEYUVAKCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO3S2/c1-8-3-2-4-12(6-8,7-16)15-20(17,18)10-5-9(14)11(13)19-10/h5,8,15-16H,2-4,6-7H2,1H3.
What are the key properties of 5-bromo-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-sulfonamide?
5-bromo-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-sulfonamide has a molecular weight of 402.76 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-sulfonamide is sourced from PubChem (CID 80577795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).