N-[1-[3-(4-chlorophenyl)-1-methylsulfanylpentan-3-yl]indol-4-yl]methanesulfonamide

C21H25ClN2O2S2 — CID 70564130

IUPACN-[1-[3-(4-chlorophenyl)-1-methylsulfanylpentan-3-yl]indol-4-yl]methanesulfonamide
SMILESCCC(CCSC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIInChI=1S/C21H25ClN2O2S2/c1-4-21(13-15-27-2,16-8-10-17(22)11-9-16)24-14-12-18-19(23-28(3,25)26)6-5-7-20(18)24/h5-12,14,23H,4,13,15H2,1-3H3
InChIKeyVSEQPSLFUYBSKE-UHFFFAOYSA-N
MW437.03 g/mol
LogP5.57
Rot. Bonds8

About N-[1-[3-(4-chlorophenyl)-1-methylsulfanylpentan-3-yl]indol-4-yl]methanesulfonamide

N-[1-[3-(4-chlorophenyl)-1-methylsulfanylpentan-3-yl]indol-4-yl]methanesulfonamide (PubChem CID 70564130) has the molecular formula C21H25ClN2O2S2 and a molecular weight of 437.03 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-1-methylsulfanylpentan-3-yl]indol-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)-1-methylsulfanylpentan-3-yl]indol-4-yl]methanesulfonamide
PubChem CID70564130
Molecular FormulaC21H25ClN2O2S2
Molecular Weight437.03 g/mol
Exact Mass436.10
IUPAC NameN-[1-[3-(4-chlorophenyl)-1-methylsulfanylpentan-3-yl]indol-4-yl]methanesulfonamide
SMILESCCC(CCSC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIInChI=1S/C21H25ClN2O2S2/c1-4-21(13-15-27-2,16-8-10-17(22)11-9-16)24-14-12-18-19(23-28(3,25)26)6-5-7-20(18)24/h5-12,14,23H,4,13,15H2,1-3H3
InChIKeyVSEQPSLFUYBSKE-UHFFFAOYSA-N
XLogP5.57
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.03
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)-1-methylsulfanylpentan-3-yl]indol-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)-1-methylsulfanylpentan-3-yl]indol-4-yl]methanesulfonamide (CID 70564130) is N-[1-[3-(4-chlorophenyl)-1-methylsulfanylpentan-3-yl]indol-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-1-methylsulfanylpentan-3-yl]indol-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)-1-methylsulfanylpentan-3-yl]indol-4-yl]methanesulfonamide is CCC(CCSC)(c1ccc(Cl)cc1)n1ccc2c(NS(C)(=O)=O)cccc21.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)-1-methylsulfanylpentan-3-yl]indol-4-yl]methanesulfonamide?
The InChIKey is VSEQPSLFUYBSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2S2/c1-4-21(13-15-27-2,16-8-10-17(22)11-9-16)24-14-12-18-19(23-28(3,25)26)6-5-7-20(18)24/h5-12,14,23H,4,13,15H2,1-3H3.
What are the key properties of N-[1-[3-(4-chlorophenyl)-1-methylsulfanylpentan-3-yl]indol-4-yl]methanesulfonamide?
N-[1-[3-(4-chlorophenyl)-1-methylsulfanylpentan-3-yl]indol-4-yl]methanesulfonamide has a molecular weight of 437.03 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)-1-methylsulfanylpentan-3-yl]indol-4-yl]methanesulfonamide is sourced from PubChem (CID 70564130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).