N-[3-(benzylamino)-9H-pyrido[3,4-b]indol-6-yl]ethanesulfonamide

C20H20N4O2S — CID 71460708

IUPACN-[3-(benzylamino)-9H-pyrido[3,4-b]indol-6-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc2[nH]c3cnc(NCc4ccccc4)cc3c2c1
InChIInChI=1S/C20H20N4O2S/c1-2-27(25,26)24-15-8-9-18-16(10-15)17-11-20(22-13-19(17)23-18)21-12-14-6-4-3-5-7-14/h3-11,13,23-24H,2,12H2,1H3,(H,21,22)
InChIKeyZYRAIMKOXZRCDN-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.09
Rot. Bonds6

About N-[3-(benzylamino)-9H-pyrido[3,4-b]indol-6-yl]ethanesulfonamide

N-[3-(benzylamino)-9H-pyrido[3,4-b]indol-6-yl]ethanesulfonamide (PubChem CID 71460708) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-[3-(benzylamino)-9H-pyrido[3,4-b]indol-6-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[3-(benzylamino)-9H-pyrido[3,4-b]indol-6-yl]ethanesulfonamide
PubChem CID71460708
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC NameN-[3-(benzylamino)-9H-pyrido[3,4-b]indol-6-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc2[nH]c3cnc(NCc4ccccc4)cc3c2c1
InChIInChI=1S/C20H20N4O2S/c1-2-27(25,26)24-15-8-9-18-16(10-15)17-11-20(22-13-19(17)23-18)21-12-14-6-4-3-5-7-14/h3-11,13,23-24H,2,12H2,1H3,(H,21,22)
InChIKeyZYRAIMKOXZRCDN-UHFFFAOYSA-N
XLogP4.09
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[3-(benzylamino)-9H-pyrido[3,4-b]indol-6-yl]ethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylamino)-9H-pyrido[3,4-b]indol-6-yl]ethanesulfonamide?
The IUPAC name of N-[3-(benzylamino)-9H-pyrido[3,4-b]indol-6-yl]ethanesulfonamide (CID 71460708) is N-[3-(benzylamino)-9H-pyrido[3,4-b]indol-6-yl]ethanesulfonamide.
What is the SMILES notation for N-[3-(benzylamino)-9H-pyrido[3,4-b]indol-6-yl]ethanesulfonamide?
The canonical SMILES for N-[3-(benzylamino)-9H-pyrido[3,4-b]indol-6-yl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc2[nH]c3cnc(NCc4ccccc4)cc3c2c1.
What is the InChIKey of N-[3-(benzylamino)-9H-pyrido[3,4-b]indol-6-yl]ethanesulfonamide?
The InChIKey is ZYRAIMKOXZRCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O2S/c1-2-27(25,26)24-15-8-9-18-16(10-15)17-11-20(22-13-19(17)23-18)21-12-14-6-4-3-5-7-14/h3-11,13,23-24H,2,12H2,1H3,(H,21,22).
What are the key properties of N-[3-(benzylamino)-9H-pyrido[3,4-b]indol-6-yl]ethanesulfonamide?
N-[3-(benzylamino)-9H-pyrido[3,4-b]indol-6-yl]ethanesulfonamide has a molecular weight of 380.47 g/mol, XLogP of 4.09, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylamino)-9H-pyrido[3,4-b]indol-6-yl]ethanesulfonamide is sourced from PubChem (CID 71460708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).