3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide

C21H29N3OS — CID 146541535

IUPAC3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide
SMILESCCNS(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C21H29N3OS/c1-2-23-26(25)19-13-14-20(24-18-11-7-4-8-12-18)21(15-19)22-16-17-9-5-3-6-10-17/h3,5-6,9-10,13-15,18,22-24H,2,4,7-8,11-12,16H2,1H3
InChIKeyKMHBPBQMABPOEW-UHFFFAOYSA-N
MW371.55 g/mol
LogP4.68
Rot. Bonds8

About 3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide

3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide (PubChem CID 146541535) has the molecular formula C21H29N3OS and a molecular weight of 371.55 g/mol. Its IUPAC name is 3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide.

Molecular Properties

Compound Name3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide
PubChem CID146541535
Molecular FormulaC21H29N3OS
Molecular Weight371.55 g/mol
Exact Mass371.20
IUPAC Name3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide
SMILESCCNS(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1
InChIInChI=1S/C21H29N3OS/c1-2-23-26(25)19-13-14-20(24-18-11-7-4-8-12-18)21(15-19)22-16-17-9-5-3-6-10-17/h3,5-6,9-10,13-15,18,22-24H,2,4,7-8,11-12,16H2,1H3
InChIKeyKMHBPBQMABPOEW-UHFFFAOYSA-N
XLogP4.68
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide?
The IUPAC name of 3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide (CID 146541535) is 3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide.
What is the SMILES notation for 3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide?
The canonical SMILES for 3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide is CCNS(=O)c1ccc(NC2CCCCC2)c(NCc2ccccc2)c1.
What is the InChIKey of 3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide?
The InChIKey is KMHBPBQMABPOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3OS/c1-2-23-26(25)19-13-14-20(24-18-11-7-4-8-12-18)21(15-19)22-16-17-9-5-3-6-10-17/h3,5-6,9-10,13-15,18,22-24H,2,4,7-8,11-12,16H2,1H3.
What are the key properties of 3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide?
3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide has a molecular weight of 371.55 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-(cyclohexylamino)-N-ethylbenzenesulfinamide is sourced from PubChem (CID 146541535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).