5-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]thiophene-2-sulfonamide

C12H17BrClNO3S2 — CID 115755592

IUPAC5-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC1(CO)CCCCC1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C12H17BrClNO3S2/c13-11-9(14)6-10(19-11)20(17,18)15-7-12(8-16)4-2-1-3-5-12/h6,15-16H,1-5,7-8H2
InChIKeyCZJSKAWHCFOYKU-UHFFFAOYSA-N
MW402.76 g/mol
LogP3.39
Rot. Bonds5

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

5-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]thiophene-2-sulfonamide (PubChem CID 115755592) 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)cyclohexyl]methyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]thiophene-2-sulfonamide
PubChem CID115755592
Molecular FormulaC12H17BrClNO3S2
Molecular Weight402.76 g/mol
Exact Mass400.95
IUPAC Name5-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NCC1(CO)CCCCC1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C12H17BrClNO3S2/c13-11-9(14)6-10(19-11)20(17,18)15-7-12(8-16)4-2-1-3-5-12/h6,15-16H,1-5,7-8H2
InChIKeyCZJSKAWHCFOYKU-UHFFFAOYSA-N
XLogP3.39
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.76
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]methyl]cyclopentane-1-carboxylic acid
CID 115433142
4-bromo-2,6-dichloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide
CID 115362863
2,6-dichloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide
CID 115755568
5-[[1-(hydroxymethyl)cyclohexyl]methylsulfamoyl]thiophene-2-carboxylic acid
CID 103965509
5-amino-2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide
CID 103965250
5-bromo-4-chloro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]thiophene-2-sulfonamide
CID 80577795
3-chloro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-4-methylbenzenesulfonamide
CID 110642368
5-bromo-4-chloro-N-[(2R)-2-hydroxypropyl]thiophene-2-sulfonamide
CID 83030123
2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide
CID 75431366
5-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-2-methylbenzenesulfonamide
CID 115755627
5-bromo-4-chloro-N-(2-cyclopropyl-2-hydroxyethyl)thiophene-2-sulfonamide
CID 80577895
(2S)-4-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]-2-hydroxybutanoic acid
CID 104934085

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]thiophene-2-sulfonamide (CID 115755592) is 5-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]thiophene-2-sulfonamide is O=S(=O)(NCC1(CO)CCCCC1)c1cc(Cl)c(Br)s1.
What is the InChIKey of 5-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]thiophene-2-sulfonamide?
The InChIKey is CZJSKAWHCFOYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO3S2/c13-11-9(14)6-10(19-11)20(17,18)15-7-12(8-16)4-2-1-3-5-12/h6,15-16H,1-5,7-8H2.
What are the key properties of 5-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]thiophene-2-sulfonamide?
5-bromo-4-chloro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]thiophene-2-sulfonamide has a molecular weight of 402.76 g/mol, XLogP of 3.39, 5 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)cyclohexyl]methyl]thiophene-2-sulfonamide is sourced from PubChem (CID 115755592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).