1-[1-(benzenesulfonyl)indol-3-yl]-3-chloro-3-methyl-2-phenylsulfanylbutan-1-one

C25H22ClNO3S2 — CID 14197523

IUPAC1-[1-(benzenesulfonyl)indol-3-yl]-3-chloro-3-methyl-2-phenylsulfanylbutan-1-one
SMILESCC(C)(Cl)C(Sc1ccccc1)C(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C25H22ClNO3S2/c1-25(2,26)24(31-18-11-5-3-6-12-18)23(28)21-17-27(22-16-10-9-15-20(21)22)32(29,30)19-13-7-4-8-14-19/h3-17,24H,1-2H3
InChIKeyNMTYPEKJMHSMSD-UHFFFAOYSA-N
MW484.04 g/mol
LogP6.24
Rot. Bonds7

About 1-[1-(benzenesulfonyl)indol-3-yl]-3-chloro-3-methyl-2-phenylsulfanylbutan-1-one

1-[1-(benzenesulfonyl)indol-3-yl]-3-chloro-3-methyl-2-phenylsulfanylbutan-1-one (PubChem CID 14197523) has the molecular formula C25H22ClNO3S2 and a molecular weight of 484.04 g/mol. Its IUPAC name is 1-[1-(benzenesulfonyl)indol-3-yl]-3-chloro-3-methyl-2-phenylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-[1-(benzenesulfonyl)indol-3-yl]-3-chloro-3-methyl-2-phenylsulfanylbutan-1-one
PubChem CID14197523
Molecular FormulaC25H22ClNO3S2
Molecular Weight484.04 g/mol
Exact Mass483.07
IUPAC Name1-[1-(benzenesulfonyl)indol-3-yl]-3-chloro-3-methyl-2-phenylsulfanylbutan-1-one
SMILESCC(C)(Cl)C(Sc1ccccc1)C(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIInChI=1S/C25H22ClNO3S2/c1-25(2,26)24(31-18-11-5-3-6-12-18)23(28)21-17-27(22-16-10-9-15-20(21)22)32(29,30)19-13-7-4-8-14-19/h3-17,24H,1-2H3
InChIKeyNMTYPEKJMHSMSD-UHFFFAOYSA-N
XLogP6.24
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.04
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(benzenesulfonyl)indol-3-yl]-3-chloro-3-methyl-2-phenylsulfanylbutan-1-one?
The IUPAC name of 1-[1-(benzenesulfonyl)indol-3-yl]-3-chloro-3-methyl-2-phenylsulfanylbutan-1-one (CID 14197523) is 1-[1-(benzenesulfonyl)indol-3-yl]-3-chloro-3-methyl-2-phenylsulfanylbutan-1-one.
What is the SMILES notation for 1-[1-(benzenesulfonyl)indol-3-yl]-3-chloro-3-methyl-2-phenylsulfanylbutan-1-one?
The canonical SMILES for 1-[1-(benzenesulfonyl)indol-3-yl]-3-chloro-3-methyl-2-phenylsulfanylbutan-1-one is CC(C)(Cl)C(Sc1ccccc1)C(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccccc12.
What is the InChIKey of 1-[1-(benzenesulfonyl)indol-3-yl]-3-chloro-3-methyl-2-phenylsulfanylbutan-1-one?
The InChIKey is NMTYPEKJMHSMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3S2/c1-25(2,26)24(31-18-11-5-3-6-12-18)23(28)21-17-27(22-16-10-9-15-20(21)22)32(29,30)19-13-7-4-8-14-19/h3-17,24H,1-2H3.
What are the key properties of 1-[1-(benzenesulfonyl)indol-3-yl]-3-chloro-3-methyl-2-phenylsulfanylbutan-1-one?
1-[1-(benzenesulfonyl)indol-3-yl]-3-chloro-3-methyl-2-phenylsulfanylbutan-1-one has a molecular weight of 484.04 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(benzenesulfonyl)indol-3-yl]-3-chloro-3-methyl-2-phenylsulfanylbutan-1-one is sourced from PubChem (CID 14197523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).