N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline

C29H37N3O2S — CID 134589280

IUPACN-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline
SMILESCC(C)CN1CCCN(c2ccc(S(C)(=O)=O)c(NC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C29H37N3O2S/c1-23(2)22-31-17-10-18-32(20-19-31)26-15-16-28(35(3,33)34)27(21-26)30-29(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-16,21,23,29-30H,10,17-20,22H2,1-3H3
InChIKeyCBBHZNANEDPYLS-UHFFFAOYSA-N
MW491.70 g/mol
LogP5.46
Rot. Bonds8

About N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline

N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline (PubChem CID 134589280) has the molecular formula C29H37N3O2S and a molecular weight of 491.70 g/mol. Its IUPAC name is N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline.

Molecular Properties

Compound NameN-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline
PubChem CID134589280
Molecular FormulaC29H37N3O2S
Molecular Weight491.70 g/mol
Exact Mass491.26
IUPAC NameN-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline
SMILESCC(C)CN1CCCN(c2ccc(S(C)(=O)=O)c(NC(c3ccccc3)c3ccccc3)c2)CC1
InChIInChI=1S/C29H37N3O2S/c1-23(2)22-31-17-10-18-32(20-19-31)26-15-16-28(35(3,33)34)27(21-26)30-29(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-16,21,23,29-30H,10,17-20,22H2,1-3H3
InChIKeyCBBHZNANEDPYLS-UHFFFAOYSA-N
XLogP5.46
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline 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-benzhydryl-5-(4-methylpiperazin-1-yl)-2-methylsulfonylaniline
CID 134589546
N-benzhydryl-5-(4-butyl-1,4-diazepan-1-yl)-2-(trifluoromethyl)aniline
CID 134589793
N-[2-(benzhydrylamino)-4-(4-methylpiperazin-1-yl)phenyl]methanesulfonamide
CID 134588766
N-benzhydryl-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-(trifluoromethyl)aniline
CID 134588857
1-[4-[3-(benzhydrylamino)-4-fluorophenyl]piperazin-1-yl]ethanol
CID 134589329
2-(benzhydrylamino)-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzonitrile
CID 134588910
(2-methylsulfonyl-5-pyrrolidin-1-ylphenyl)thiourea
CID 169356616
1-phenyl-4-[(2R)-2-phenylpropyl]piperazine
CID 782660
N-benzhydryl-2-fluoro-5-[4-(trifluoromethyl)piperazin-1-yl]aniline
CID 134588903
1-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]ethanol
CID 62777793
1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane
CID 133401780
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 7112134

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline?
The IUPAC name of N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline (CID 134589280) is N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline.
What is the SMILES notation for N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline?
The canonical SMILES for N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline is CC(C)CN1CCCN(c2ccc(S(C)(=O)=O)c(NC(c3ccccc3)c3ccccc3)c2)CC1.
What is the InChIKey of N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline?
The InChIKey is CBBHZNANEDPYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O2S/c1-23(2)22-31-17-10-18-32(20-19-31)26-15-16-28(35(3,33)34)27(21-26)30-29(24-11-6-4-7-12-24)25-13-8-5-9-14-25/h4-9,11-16,21,23,29-30H,10,17-20,22H2,1-3H3.
What are the key properties of N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline?
N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline has a molecular weight of 491.70 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-5-[4-(2-methylpropyl)-1,4-diazepan-1-yl]-2-methylsulfonylaniline is sourced from PubChem (CID 134589280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).