5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide

C23H26N4O4S — CID 55716174

IUPAC5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide
SMILESCOc1ccc(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C23H26N4O4S/c1-31-21-10-5-18(15-22(21)32(29,30)25-19-6-7-19)23(28)27-12-2-11-26(13-14-27)20-8-3-17(16-24)4-9-20/h3-5,8-10,15,19,25H,2,6-7,11-14H2,1H3
InChIKeySMRNAMWWXBIYOM-UHFFFAOYSA-N
MW454.55 g/mol
LogP2.36
Rot. Bonds6

About 5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide

5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide (PubChem CID 55716174) has the molecular formula C23H26N4O4S and a molecular weight of 454.55 g/mol. Its IUPAC name is 5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide
PubChem CID55716174
Molecular FormulaC23H26N4O4S
Molecular Weight454.55 g/mol
Exact Mass454.17
IUPAC Name5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide
SMILESCOc1ccc(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1S(=O)(=O)NC1CC1
InChIInChI=1S/C23H26N4O4S/c1-31-21-10-5-18(15-22(21)32(29,30)25-19-6-7-19)23(28)27-12-2-11-26(13-14-27)20-8-3-17(16-24)4-9-20/h3-5,8-10,15,19,25H,2,6-7,11-14H2,1H3
InChIKeySMRNAMWWXBIYOM-UHFFFAOYSA-N
XLogP2.36
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-cyclopentyl-2-methoxy-5-(piperidine-1-carbonyl)benzenesulfonamide
CID 4060589
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55720757
5-[4-(1-aminoethyl)piperidine-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide;hydrochloride
CID 119519103
2-methoxy-5-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 55917751
N-cyclopentyl-2-methoxy-5-[4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55644273
N-[(4-cyanophenyl)methyl]-3-(cyclopropylsulfamoyl)-4-methoxybenzamide
CID 46591175
2-[4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-2,6-dimethoxyphenoxy]acetamide
CID 55715861
3-(cyclobutylsulfamoyl)-4-methoxybenzoic acid
CID 55067218
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-N-cyclopropyl-2-methoxybenzenesulfonamide
CID 17439024
4-[4-(3-bromo-4-ethoxy-5-methoxybenzoyl)-1,4-diazepan-1-yl]benzonitrile
CID 55716252
N-cyclopentyl-4-[4-(4-methoxyphenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 3226941

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide?
The IUPAC name of 5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide (CID 55716174) is 5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide.
What is the SMILES notation for 5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide?
The canonical SMILES for 5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide is COc1ccc(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1S(=O)(=O)NC1CC1.
What is the InChIKey of 5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide?
The InChIKey is SMRNAMWWXBIYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4S/c1-31-21-10-5-18(15-22(21)32(29,30)25-19-6-7-19)23(28)27-12-2-11-26(13-14-27)20-8-3-17(16-24)4-9-20/h3-5,8-10,15,19,25H,2,6-7,11-14H2,1H3.
What are the key properties of 5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide?
5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide has a molecular weight of 454.55 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide is sourced from PubChem (CID 55716174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).