N-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate

C30H28N2O3S — CID 159525200

IUPACN-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate
SMILESO.O=C(CCc1ccc2cc[nH]c2c1)Cc1ccc(NS(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C30H26N2O2S.H2O/c33-27(17-13-23-10-14-25-18-19-31-29(25)21-23)20-22-11-15-26(16-12-22)32-35(34)30-9-5-4-8-28(30)24-6-2-1-3-7-24;/h1-12,14-16,18-19,21,31-32H,13,17,20H2;1H2
InChIKeyJGTLARBOFJPZBJ-UHFFFAOYSA-N
MW496.63 g/mol
LogP5.89
Rot. Bonds9

About N-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate

N-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate (PubChem CID 159525200) has the molecular formula C30H28N2O3S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate.

Molecular Properties

Compound NameN-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate
PubChem CID159525200
Molecular FormulaC30H28N2O3S
Molecular Weight496.63 g/mol
Exact Mass496.18
IUPAC NameN-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate
SMILESO.O=C(CCc1ccc2cc[nH]c2c1)Cc1ccc(NS(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C30H26N2O2S.H2O/c33-27(17-13-23-10-14-25-18-19-31-29(25)21-23)20-22-11-15-26(16-12-22)32-35(34)30-9-5-4-8-28(30)24-6-2-1-3-7-24;/h1-12,14-16,18-19,21,31-32H,13,17,20H2;1H2
InChIKeyJGTLARBOFJPZBJ-UHFFFAOYSA-N
XLogP5.89
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate?
The IUPAC name of N-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate (CID 159525200) is N-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate.
What is the SMILES notation for N-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate?
The canonical SMILES for N-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate is O.O=C(CCc1ccc2cc[nH]c2c1)Cc1ccc(NS(=O)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of N-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate?
The InChIKey is JGTLARBOFJPZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O2S.H2O/c33-27(17-13-23-10-14-25-18-19-31-29(25)21-23)20-22-11-15-26(16-12-22)32-35(34)30-9-5-4-8-28(30)24-6-2-1-3-7-24;/h1-12,14-16,18-19,21,31-32H,13,17,20H2;1H2.
What are the key properties of N-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate?
N-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate has a molecular weight of 496.63 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1H-indol-6-yl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate is sourced from PubChem (CID 159525200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).