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

C17H22N2O3S3 — CID 3237775

IUPACN-(thiophen-2-ylmethyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1cccs1)C1CCC(CNS(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H22N2O3S3/c20-17(18-12-15-3-1-9-23-15)14-7-5-13(6-8-14)11-19-25(21,22)16-4-2-10-24-16/h1-4,9-10,13-14,19H,5-8,11-12H2,(H,18,20)
InChIKeyJTCOJXZSPKIZKO-UHFFFAOYSA-N
MW398.58 g/mol
LogP3.21
Rot. Bonds7

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

N-(thiophen-2-ylmethyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (PubChem CID 3237775) has the molecular formula C17H22N2O3S3 and a molecular weight of 398.58 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
PubChem CID3237775
Molecular FormulaC17H22N2O3S3
Molecular Weight398.58 g/mol
Exact Mass398.08
IUPAC NameN-(thiophen-2-ylmethyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
SMILESO=C(NCc1cccs1)C1CCC(CNS(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H22N2O3S3/c20-17(18-12-15-3-1-9-23-15)14-7-5-13(6-8-14)11-19-25(21,22)16-4-2-10-24-16/h1-4,9-10,13-14,19H,5-8,11-12H2,(H,18,20)
InChIKeyJTCOJXZSPKIZKO-UHFFFAOYSA-N
XLogP3.21
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(thiophen-2-ylmethyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide (CID 3237775) is N-(thiophen-2-ylmethyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(thiophen-2-ylmethyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is O=C(NCc1cccs1)C1CCC(CNS(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-(thiophen-2-ylmethyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
The InChIKey is JTCOJXZSPKIZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S3/c20-17(18-12-15-3-1-9-23-15)14-7-5-13(6-8-14)11-19-25(21,22)16-4-2-10-24-16/h1-4,9-10,13-14,19H,5-8,11-12H2,(H,18,20).
What are the key properties of N-(thiophen-2-ylmethyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide?
N-(thiophen-2-ylmethyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide has a molecular weight of 398.58 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-4-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 3237775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).