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

C26H35N3O4S — CID 55956476

IUPAC4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCN(CC3CCCCC3)CC2)cc1
InChIInChI=1S/C26H35N3O4S/c1-33-25-11-6-5-10-24(25)27-34(31,32)23-14-12-22(13-15-23)26(30)29-17-7-16-28(18-19-29)20-21-8-3-2-4-9-21/h5-6,10-15,21,27H,2-4,7-9,16-20H2,1H3
InChIKeyFDVXKTRFSNXQSK-UHFFFAOYSA-N
MW485.65 g/mol
LogP4.22
Rot. Bonds7

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

4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide (PubChem CID 55956476) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
PubChem CID55956476
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
SMILESCOc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCN(CC3CCCCC3)CC2)cc1
InChIInChI=1S/C26H35N3O4S/c1-33-25-11-6-5-10-24(25)27-34(31,32)23-14-12-22(13-15-23)26(30)29-17-7-16-28(18-19-29)20-21-8-3-2-4-9-21/h5-6,10-15,21,27H,2-4,7-9,16-20H2,1H3
InChIKeyFDVXKTRFSNXQSK-UHFFFAOYSA-N
XLogP4.22
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55958812
N-(2-methoxyphenyl)-4-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55349253
ethyl 4-[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 26680944
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide
CID 55956481
N-(2-methoxyphenyl)-4-(4-methylsulfonyl-1,4-diazepane-1-carbonyl)benzenesulfonamide
CID 43050311
ethyl 1-[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]piperidine-3-carboxylate
CID 25162125
N-(2-methoxyphenyl)-4-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 24816556
4-(3-aminopiperidine-1-carbonyl)-N-(2-methoxyphenyl)benzenesulfonamide;hydrochloride
CID 119381064
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55955464
4-[4-(4-cyanophenyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55720757
[4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
CID 55956232
N-(cyclohexylmethyl)-4-[(2-methoxyphenyl)sulfamoyl]-N-methylbenzamide
CID 43057461

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The IUPAC name of 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide (CID 55956476) is 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The canonical SMILES for 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide is COc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CCCN(CC3CCCCC3)CC2)cc1.
What is the InChIKey of 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide?
The InChIKey is FDVXKTRFSNXQSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-33-25-11-6-5-10-24(25)27-34(31,32)23-14-12-22(13-15-23)26(30)29-17-7-16-28(18-19-29)20-21-8-3-2-4-9-21/h5-6,10-15,21,27H,2-4,7-9,16-20H2,1H3.
What are the key properties of 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide?
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide has a molecular weight of 485.65 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide is sourced from PubChem (CID 55956476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).