4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide

C26H26N4O4S — CID 55720757

IUPAC4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C26H26N4O4S/c1-34-25-6-3-2-5-24(25)28-35(32,33)23-13-9-21(10-14-23)26(31)30-16-4-15-29(17-18-30)22-11-7-20(19-27)8-12-22/h2-3,5-14,28H,4,15-18H2,1H3
InChIKeyUQYRFCMSCCENIV-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.72
Rot. Bonds6

About 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide

4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 55720757) has the molecular formula C26H26N4O4S and a molecular weight of 490.59 g/mol. Its IUPAC name is 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID55720757
Molecular FormulaC26H26N4O4S
Molecular Weight490.59 g/mol
Exact Mass490.17
IUPAC Name4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C26H26N4O4S/c1-34-25-6-3-2-5-24(25)28-35(32,33)23-13-9-21(10-14-23)26(31)30-16-4-15-29(17-18-30)22-11-7-20(19-27)8-12-22/h2-3,5-14,28H,4,15-18H2,1H3
InChIKeyUQYRFCMSCCENIV-UHFFFAOYSA-N
XLogP3.72
TPSA102.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55720788
N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 43050311
3-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-fluorophenyl)benzenesulfonamide
CID 55721061
ethyl 4-[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 26680944
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55956476
5-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-cyclopropyl-2-methoxybenzenesulfonamide
CID 55716174
4-[4-[4-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55721038
N-(2-methoxyphenyl)-4-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55349253
N-(2-methoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 24816556
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55958812
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
N-(4-fluorophenyl)-4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 55956951

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide (CID 55720757) is 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCN(c3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is UQYRFCMSCCENIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O4S/c1-34-25-6-3-2-5-24(25)28-35(32,33)23-13-9-21(10-14-23)26(31)30-16-4-15-29(17-18-30)22-11-7-20(19-27)8-12-22/h2-3,5-14,28H,4,15-18H2,1H3.
What are the key properties of 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide?
4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 490.59 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 55720757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).