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

C20H25BrN2O4S2 — CID 5322939

IUPAC4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)c1
InChIInChI=1S/C20H25BrN2O4S2/c1-27-17-4-2-3-15(11-17)12-22-20(24)16-7-5-14(6-8-16)13-23-29(25,26)19-10-9-18(21)28-19/h2-4,9-11,14,16,23H,5-8,12-13H2,1H3,(H,22,24)
InChIKeyDREXVNGAIQCZBD-UHFFFAOYSA-N
MW501.47 g/mol
LogP3.92
Rot. Bonds8

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

4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide (PubChem CID 5322939) has the molecular formula C20H25BrN2O4S2 and a molecular weight of 501.47 g/mol. Its IUPAC name is 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide
PubChem CID5322939
Molecular FormulaC20H25BrN2O4S2
Molecular Weight501.47 g/mol
Exact Mass500.04
IUPAC Name4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide
SMILESCOc1cccc(CNC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)c1
InChIInChI=1S/C20H25BrN2O4S2/c1-27-17-4-2-3-15(11-17)12-22-20(24)16-7-5-14(6-8-16)13-23-29(25,26)19-10-9-18(21)28-19/h2-4,9-11,14,16,23H,5-8,12-13H2,1H3,(H,22,24)
InChIKeyDREXVNGAIQCZBD-UHFFFAOYSA-N
XLogP3.92
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide (CID 5322939) is 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide is COc1cccc(CNC(=O)C2CCC(CNS(=O)(=O)c3ccc(Br)s3)CC2)c1.
What is the InChIKey of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide?
The InChIKey is DREXVNGAIQCZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN2O4S2/c1-27-17-4-2-3-15(11-17)12-22-20(24)16-7-5-14(6-8-16)13-23-29(25,26)19-10-9-18(21)28-19/h2-4,9-11,14,16,23H,5-8,12-13H2,1H3,(H,22,24).
What are the key properties of 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide?
4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide has a molecular weight of 501.47 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromothiophen-2-yl)sulfonylamino]methyl]-N-[(3-methoxyphenyl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 5322939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).