N-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]benzenesulfonamide

C22H22N4O3S — CID 16026762

IUPACN-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
SMILESCN1C2=C(C=C(C(=C2)NCC3=CC=CC=C3)NS(=O)(=O)C4=CC=CC=C4)N(C1=O)C
InChIInChI=1S/C22H22N4O3S/c1-25-20-13-18(23-15-16-9-5-3-6-10-16)19(14-21(20)26(2)22(25)27)24-30(28,29)17-11-7-4-8-12-17/h3-14,23-24H,15H2,1-2H3
InChIKeyZMMYWNFJMLCGML-UHFFFAOYSA-N
MW422.50 g/mol
LogP2.90
Rot. Bonds6

About N-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]benzenesulfonamide

N-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]benzenesulfonamide (PubChem CID 16026762) has the molecular formula C22H22N4O3S and a molecular weight of 422.50 g/mol. Its IUPAC name is N-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]benzenesulfonamide
PubChem CID16026762
Molecular FormulaC22H22N4O3S
Molecular Weight422.50 g/mol
Exact Mass422.14
IUPAC NameN-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide
SMILESCN1C2=C(C=C(C(=C2)NCC3=CC=CC=C3)NS(=O)(=O)C4=CC=CC=C4)N(C1=O)C
InChIInChI=1S/C22H22N4O3S/c1-25-20-13-18(23-15-16-9-5-3-6-10-16)19(14-21(20)26(2)22(25)27)24-30(28,29)17-11-7-4-8-12-17/h3-14,23-24H,15H2,1-2H3
InChIKeyZMMYWNFJMLCGML-UHFFFAOYSA-N
XLogP2.90
TPSA90.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity698

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]benzenesulfonamide?
The IUPAC name of N-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]benzenesulfonamide (CID 16026762) is N-[6-(benzylamino)-1,3-dimethyl-2-oxobenzimidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]benzenesulfonamide?
The canonical SMILES for N-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]benzenesulfonamide is CN1C2=C(C=C(C(=C2)NCC3=CC=CC=C3)NS(=O)(=O)C4=CC=CC=C4)N(C1=O)C.
What is the InChIKey of N-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]benzenesulfonamide?
The InChIKey is ZMMYWNFJMLCGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-25-20-13-18(23-15-16-9-5-3-6-10-16)19(14-21(20)26(2)22(25)27)24-30(28,29)17-11-7-4-8-12-17/h3-14,23-24H,15H2,1-2H3.
What are the key properties of N-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]benzenesulfonamide?
N-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]benzenesulfonamide has a molecular weight of 422.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(Benzylamino)-1,3-dimethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-YL]benzenesulfonamide is sourced from PubChem (CID 16026762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).