[4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone

C26H34N2O3S — CID 55956232

IUPAC[4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccccc2)cc1)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C26H34N2O3S/c29-26(28-17-7-16-27(18-19-28)20-22-8-3-1-4-9-22)24-14-12-23(13-15-24)21-32(30,31)25-10-5-2-6-11-25/h2,5-6,10-15,22H,1,3-4,7-9,16-21H2
InChIKeyUWDBKVCLQSWWGO-UHFFFAOYSA-N
MW454.64 g/mol
LogP4.39
Rot. Bonds6

About [4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone

[4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 55956232) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is [4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
PubChem CID55956232
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name[4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2ccccc2)cc1)N1CCCN(CC2CCCCC2)CC1
InChIInChI=1S/C26H34N2O3S/c29-26(28-17-7-16-27(18-19-28)20-22-8-3-1-4-9-22)24-14-12-23(13-15-24)21-32(30,31)25-10-5-2-6-11-25/h2,5-6,10-15,22H,1,3-4,7-9,16-21H2
InChIKeyUWDBKVCLQSWWGO-UHFFFAOYSA-N
XLogP4.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone with MolForge

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Related Compounds

[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(4-propan-2-ylsulfonylphenyl)methanone
CID 55955464
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide
CID 55956481
1-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 55955450
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55956476
2-[4-[4-(benzenesulfonylmethyl)benzoyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55756331
(3-anilinopyrrolidin-1-yl)-[4-(benzenesulfonylmethyl)phenyl]methanone
CID 56502676
(2-aminophenyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone;dihydrochloride
CID 119946751
(5-bromo-3-pyridinyl)-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
CID 55956730
4-[3-(benzenesulfonylmethyl)benzoyl]-N-cyclohexylpiperazine-1-carboxamide
CID 55828071
[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-(1-methylpyrrol-2-yl)methanone
CID 122132437
(4-fluorophenyl)-[4-(oxan-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 126774093
[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]-phenylmethanone
CID 110284785

Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of [4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone (CID 55956232) is [4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone is O=C(c1ccc(CS(=O)(=O)c2ccccc2)cc1)N1CCCN(CC2CCCCC2)CC1.
What is the InChIKey of [4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is UWDBKVCLQSWWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O3S/c29-26(28-17-7-16-27(18-19-28)20-22-8-3-1-4-9-22)24-14-12-23(13-15-24)21-32(30,31)25-10-5-2-6-11-25/h2,5-6,10-15,22H,1,3-4,7-9,16-21H2.
What are the key properties of [4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone?
[4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 454.64 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55956232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).