N-[2-(4-chlorophenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide

C20H25ClN2O3S2 — CID 5322908

IUPACN-[2-(4-chlorophenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1CCC(CNS(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C20H25ClN2O3S2/c21-18-9-5-15(6-10-18)11-12-22-20(24)17-7-3-16(4-8-17)14-23-28(25,26)19-2-1-13-27-19/h1-2,5-6,9-10,13,16-17,23H,3-4,7-8,11-12,14H2,(H,22,24)
InChIKeySKRRTJHNYJNWKT-UHFFFAOYSA-N
MW441.02 g/mol
LogP3.85
Rot. Bonds8

About N-[2-(4-chlorophenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide

N-[2-(4-chlorophenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (PubChem CID 5322908) has the molecular formula C20H25ClN2O3S2 and a molecular weight of 441.02 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
PubChem CID5322908
Molecular FormulaC20H25ClN2O3S2
Molecular Weight441.02 g/mol
Exact Mass440.10
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESO=C(NCCc1ccc(Cl)cc1)C1CCC(CNS(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C20H25ClN2O3S2/c21-18-9-5-15(6-10-18)11-12-22-20(24)17-7-3-16(4-8-17)14-23-28(25,26)19-2-1-13-27-19/h1-2,5-6,9-10,13,16-17,23H,3-4,7-8,11-12,14H2,(H,22,24)
InChIKeySKRRTJHNYJNWKT-UHFFFAOYSA-N
XLogP3.85
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (CID 5322908) is N-[2-(4-chlorophenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is O=C(NCCc1ccc(Cl)cc1)C1CCC(CNS(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The InChIKey is SKRRTJHNYJNWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S2/c21-18-9-5-15(6-10-18)11-12-22-20(24)17-7-3-16(4-8-17)14-23-28(25,26)19-2-1-13-27-19/h1-2,5-6,9-10,13,16-17,23H,3-4,7-8,11-12,14H2,(H,22,24).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
N-[2-(4-chlorophenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide has a molecular weight of 441.02 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 5322908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).