4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexyl]benzenesulfonamide

C18H22ClN3O2S2 — CID 2913649

IUPAC4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexyl]benzenesulfonamide
SMILESCc1cc(C)nc(SC2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H22ClN3O2S2/c1-12-11-13(2)21-18(20-12)25-17-6-4-3-5-16(17)22-26(23,24)15-9-7-14(19)8-10-15/h7-11,16-17,22H,3-6H2,1-2H3
InChIKeyQVDQGXJZOXCXMR-UHFFFAOYSA-N
MW411.98 g/mol
LogP4.13
Rot. Bonds5

About 4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexyl]benzenesulfonamide

4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexyl]benzenesulfonamide (PubChem CID 2913649) has the molecular formula C18H22ClN3O2S2 and a molecular weight of 411.98 g/mol. Its IUPAC name is 4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexyl]benzenesulfonamide
PubChem CID2913649
Molecular FormulaC18H22ClN3O2S2
Molecular Weight411.98 g/mol
Exact Mass411.08
IUPAC Name4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexyl]benzenesulfonamide
SMILESCc1cc(C)nc(SC2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H22ClN3O2S2/c1-12-11-13(2)21-18(20-12)25-17-6-4-3-5-16(17)22-26(23,24)15-9-7-14(19)8-10-15/h7-11,16-17,22H,3-6H2,1-2H3
InChIKeyQVDQGXJZOXCXMR-UHFFFAOYSA-N
XLogP4.13
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.98
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexyl]benzenesulfonamide (CID 2913649) is 4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexyl]benzenesulfonamide is Cc1cc(C)nc(SC2CCCCC2NS(=O)(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexyl]benzenesulfonamide?
The InChIKey is QVDQGXJZOXCXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S2/c1-12-11-13(2)21-18(20-12)25-17-6-4-3-5-16(17)22-26(23,24)15-9-7-14(19)8-10-15/h7-11,16-17,22H,3-6H2,1-2H3.
What are the key properties of 4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexyl]benzenesulfonamide?
4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexyl]benzenesulfonamide has a molecular weight of 411.98 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylcyclohexyl]benzenesulfonamide is sourced from PubChem (CID 2913649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).