4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide

C19H23BrN2O3S2 — CID 15989699

IUPAC4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)c1
InChIInChI=1S/C19H23BrN2O3S2/c1-13-3-2-4-16(11-13)22-19(23)15-7-5-14(6-8-15)12-21-27(24,25)18-10-9-17(20)26-18/h2-4,9-11,14-15,21H,5-8,12H2,1H3,(H,22,23)
InChIKeyWNZKETQJWFXWKV-UHFFFAOYSA-N
MW471.44 g/mol
LogP4.54
Rot. Bonds6

About 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide

4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 15989699) has the molecular formula C19H23BrN2O3S2 and a molecular weight of 471.44 g/mol. Its IUPAC name is 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide
PubChem CID15989699
Molecular FormulaC19H23BrN2O3S2
Molecular Weight471.44 g/mol
Exact Mass470.03
IUPAC Name4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)c1
InChIInChI=1S/C19H23BrN2O3S2/c1-13-3-2-4-16(11-13)22-19(23)15-7-5-14(6-8-15)12-21-27(24,25)18-10-9-17(20)26-18/h2-4,9-11,14-15,21H,5-8,12H2,1H3,(H,22,23)
InChIKeyWNZKETQJWFXWKV-UHFFFAOYSA-N
XLogP4.54
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide (CID 15989699) is 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide is Cc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)c1.
What is the InChIKey of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is WNZKETQJWFXWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN2O3S2/c1-13-3-2-4-16(11-13)22-19(23)15-7-5-14(6-8-15)12-21-27(24,25)18-10-9-17(20)26-18/h2-4,9-11,14-15,21H,5-8,12H2,1H3,(H,22,23).
What are the key properties of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide?
4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 471.44 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 15989699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).