4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide

C21H33N3O3S — CID 55956481

IUPAC4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C(=O)N2CCCN(CC3CCCCC3)CC2)cc1
InChIInChI=1S/C21H33N3O3S/c1-2-22-28(26,27)20-11-9-19(10-12-20)21(25)24-14-6-13-23(15-16-24)17-18-7-4-3-5-8-18/h9-12,18,22H,2-8,13-17H2,1H3
InChIKeyOCHSQYBLRZOWQE-UHFFFAOYSA-N
MW407.58 g/mol
LogP2.71
Rot. Bonds6

About 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide

4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide (PubChem CID 55956481) has the molecular formula C21H33N3O3S and a molecular weight of 407.58 g/mol. Its IUPAC name is 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide
PubChem CID55956481
Molecular FormulaC21H33N3O3S
Molecular Weight407.58 g/mol
Exact Mass407.22
IUPAC Name4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide
SMILESCCNS(=O)(=O)c1ccc(C(=O)N2CCCN(CC3CCCCC3)CC2)cc1
InChIInChI=1S/C21H33N3O3S/c1-2-22-28(26,27)20-11-9-19(10-12-20)21(25)24-14-6-13-23(15-16-24)17-18-7-4-3-5-8-18/h9-12,18,22H,2-8,13-17H2,1H3
InChIKeyOCHSQYBLRZOWQE-UHFFFAOYSA-N
XLogP2.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(2-methoxyphenyl)benzenesulfonamide
CID 55956476
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55957916
4-acetyl-N-[[4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]phenyl]methyl]benzenesulfonamide
CID 55957914
[4-(benzenesulfonylmethyl)phenyl]-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]methanone
CID 55956232
N-ethyl-4-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 32771990
N-ethyl-4-[4-(2-methylsulfonylethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 56534024
N-ethyl-4-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepane-1-carbonyl]benzenesulfonamide
CID 86884047
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-ethylbenzenesulfonamide
CID 9295225
4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 79406673
N-ethyl-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 9226582
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-(2-methoxyphenyl)benzenesulfonamide
CID 55958812

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide?
The IUPAC name of 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide (CID 55956481) is 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide is CCNS(=O)(=O)c1ccc(C(=O)N2CCCN(CC3CCCCC3)CC2)cc1.
What is the InChIKey of 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide?
The InChIKey is OCHSQYBLRZOWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3S/c1-2-22-28(26,27)20-11-9-19(10-12-20)21(25)24-14-6-13-23(15-16-24)17-18-7-4-3-5-8-18/h9-12,18,22H,2-8,13-17H2,1H3.
What are the key properties of 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide?
4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide has a molecular weight of 407.58 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclohexylmethyl)-1,4-diazepane-1-carbonyl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 55956481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).