4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide

C27H28N4O3S — CID 31946147

IUPAC4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C27H28N4O3S/c1-29(25-6-3-2-4-7-25)35(33,34)26-14-12-24(13-15-26)27(32)31-17-5-16-30(18-19-31)21-23-10-8-22(20-28)9-11-23/h2-4,6-15H,5,16-19,21H2,1H3
InChIKeyZXUOKJJUWNDFPT-UHFFFAOYSA-N
MW488.61 g/mol
LogP3.73
Rot. Bonds6

About 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide

4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide (PubChem CID 31946147) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
PubChem CID31946147
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Name4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C27H28N4O3S/c1-29(25-6-3-2-4-7-25)35(33,34)26-14-12-24(13-15-26)27(32)31-17-5-16-30(18-19-31)21-23-10-8-22(20-28)9-11-23/h2-4,6-15H,5,16-19,21H2,1H3
InChIKeyZXUOKJJUWNDFPT-UHFFFAOYSA-N
XLogP3.73
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.61
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[4-(4-ethylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331648
N-methyl-4-(4-methylpiperazine-1-carbonyl)-N-phenylbenzenesulfonamide
CID 2473147
N-[4-[4-[4-[benzenesulfonyl(methyl)amino]benzoyl]piperazine-1-carbonyl]phenyl]-N-methylbenzenesulfonamide
CID 3119066
4-[[4-(2-benzoylbenzoyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 17492366
2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62823914
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
N-methyl-N-phenyl-4-(4-phenylpiperazine-1-carbonyl)benzenesulfonamide
CID 2715498
N-cyclohexyl-N-methyl-4-[4-[(4-methylphenyl)methyl]-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 43042174
4-[[4-[4-(methylsulfanylmethyl)benzoyl]piperazin-1-yl]methyl]benzonitrile
CID 17405678
[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16569621
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
4-[[4-(2-chloroquinoline-6-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55821462

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide (CID 31946147) is 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide is CN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)N2CCCN(Cc3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The InChIKey is ZXUOKJJUWNDFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-29(25-6-3-2-4-7-25)35(33,34)26-14-12-24(13-15-26)27(32)31-17-5-16-30(18-19-31)21-23-10-8-22(20-28)9-11-23/h2-4,6-15H,5,16-19,21H2,1H3.
What are the key properties of 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide has a molecular weight of 488.61 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-cyanophenyl)methyl]-1,4-diazepane-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 31946147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).