N-(3,4-dimethoxyphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide

C20H26N2O5S2 — CID 15989583

IUPACN-(3,4-dimethoxyphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)cc1OC
InChIInChI=1S/C20H26N2O5S2/c1-26-17-10-9-16(12-18(17)27-2)22-20(23)15-7-5-14(6-8-15)13-21-29(24,25)19-4-3-11-28-19/h3-4,9-12,14-15,21H,5-8,13H2,1-2H3,(H,22,23)
InChIKeyGXPRANQRHPVWBL-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.49
Rot. Bonds8

About N-(3,4-dimethoxyphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide

N-(3,4-dimethoxyphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (PubChem CID 15989583) has the molecular formula C20H26N2O5S2 and a molecular weight of 438.57 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
PubChem CID15989583
Molecular FormulaC20H26N2O5S2
Molecular Weight438.57 g/mol
Exact Mass438.13
IUPAC NameN-(3,4-dimethoxyphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)cc1OC
InChIInChI=1S/C20H26N2O5S2/c1-26-17-10-9-16(12-18(17)27-2)22-20(23)15-7-5-14(6-8-15)13-21-29(24,25)19-4-3-11-28-19/h3-4,9-12,14-15,21H,5-8,13H2,1-2H3,(H,22,23)
InChIKeyGXPRANQRHPVWBL-UHFFFAOYSA-N
XLogP3.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (CID 15989583) is N-(3,4-dimethoxyphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is COc1ccc(NC(=O)C2CCC(CNS(=O)(=O)c3cccs3)CC2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The InChIKey is GXPRANQRHPVWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5S2/c1-26-17-10-9-16(12-18(17)27-2)22-20(23)15-7-5-14(6-8-15)13-21-29(24,25)19-4-3-11-28-19/h3-4,9-12,14-15,21H,5-8,13H2,1-2H3,(H,22,23).
What are the key properties of N-(3,4-dimethoxyphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
N-(3,4-dimethoxyphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide has a molecular weight of 438.57 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 15989583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).