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

C20H25BrN2O3S2 — CID 15989684

IUPAC4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-ethylphenyl)cyclohexane-1-carboxamide
SMILESCCc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)c1
InChIInChI=1S/C20H25BrN2O3S2/c1-2-14-4-3-5-17(12-14)23-20(24)16-8-6-15(7-9-16)13-22-28(25,26)19-11-10-18(21)27-19/h3-5,10-12,15-16,22H,2,6-9,13H2,1H3,(H,23,24)
InChIKeyKLRQSMKNYKCSIA-UHFFFAOYSA-N
MW485.47 g/mol
LogP4.80
Rot. Bonds7

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

4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-ethylphenyl)cyclohexane-1-carboxamide (PubChem CID 15989684) has the molecular formula C20H25BrN2O3S2 and a molecular weight of 485.47 g/mol. Its IUPAC name is 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-ethylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-ethylphenyl)cyclohexane-1-carboxamide
PubChem CID15989684
Molecular FormulaC20H25BrN2O3S2
Molecular Weight485.47 g/mol
Exact Mass484.05
IUPAC Name4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-ethylphenyl)cyclohexane-1-carboxamide
SMILESCCc1cccc(NC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)c1
InChIInChI=1S/C20H25BrN2O3S2/c1-2-14-4-3-5-17(12-14)23-20(24)16-8-6-15(7-9-16)13-22-28(25,26)19-11-10-18(21)27-19/h3-5,10-12,15-16,22H,2,6-9,13H2,1H3,(H,23,24)
InChIKeyKLRQSMKNYKCSIA-UHFFFAOYSA-N
XLogP4.80
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.47
LogP ≤ 54.80
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-ethylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-ethylphenyl)cyclohexane-1-carboxamide (CID 15989684) is 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-ethylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-ethylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-ethylphenyl)cyclohexane-1-carboxamide is CCc1cccc(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-ethylphenyl)cyclohexane-1-carboxamide?
The InChIKey is KLRQSMKNYKCSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O3S2/c1-2-14-4-3-5-17(12-14)23-20(24)16-8-6-15(7-9-16)13-22-28(25,26)19-11-10-18(21)27-19/h3-5,10-12,15-16,22H,2,6-9,13H2,1H3,(H,23,24).
What are the key properties of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-ethylphenyl)cyclohexane-1-carboxamide?
4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-(3-ethylphenyl)cyclohexane-1-carboxamide has a molecular weight of 485.47 g/mol, XLogP of 4.80, 7 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-ethylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 15989684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).