2-(1,4-diazepan-1-yl)-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide

C14H27N3O3S — CID 119418702

IUPAC2-(1,4-diazepan-1-yl)-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide
SMILESCC1CCC(NS(=O)(=O)CC(=O)N2CCCNCC2)CC1
InChIInChI=1S/C14H27N3O3S/c1-12-3-5-13(6-4-12)16-21(19,20)11-14(18)17-9-2-7-15-8-10-17/h12-13,15-16H,2-11H2,1H3
InChIKeyKCBKGIFTNWMAID-UHFFFAOYSA-N
MW317.46 g/mol
LogP0.31
Rot. Bonds4

About 2-(1,4-diazepan-1-yl)-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide

2-(1,4-diazepan-1-yl)-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide (PubChem CID 119418702) has the molecular formula C14H27N3O3S and a molecular weight of 317.46 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide
PubChem CID119418702
Molecular FormulaC14H27N3O3S
Molecular Weight317.46 g/mol
Exact Mass317.18
IUPAC Name2-(1,4-diazepan-1-yl)-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide
SMILESCC1CCC(NS(=O)(=O)CC(=O)N2CCCNCC2)CC1
InChIInChI=1S/C14H27N3O3S/c1-12-3-5-13(6-4-12)16-21(19,20)11-14(18)17-9-2-7-15-8-10-17/h12-13,15-16H,2-11H2,1H3
InChIKeyKCBKGIFTNWMAID-UHFFFAOYSA-N
XLogP0.31
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.46
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methylcyclohexyl)sulfamoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 154747604
2-[3-(1-hydroxyethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide
CID 102553532
2-[4-(ethylaminomethyl)piperidin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide;hydrochloride
CID 119648333
2-[4-[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]piperazin-1-yl]-N-propylacetamide
CID 56582574
(2R)-1-[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]pyrrolidine-2-carboxylic acid
CID 119371560
2-cyclopentylsulfonyl-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119414901
N-methyl-2-[(4-methylcyclohexyl)sulfamoyl]-N-piperidin-4-ylacetamide;hydrochloride
CID 119444541
1-(1,4-diazepan-1-yl)butan-1-one
CID 10631004
N-(3-methoxypropyl)-2-[4-[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]piperazin-1-yl]acetamide
CID 56502847
2-[2-(3-fluorophenyl)piperazin-1-yl]-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide
CID 120735579
N-(3-methylcyclopentyl)piperazine-1-sulfonamide
CID 114541483
4-[2-[(4-methylcyclohexyl)sulfamoyl]acetyl]morpholine-3-carboxylic acid
CID 119216248

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide (CID 119418702) is 2-(1,4-diazepan-1-yl)-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide is CC1CCC(NS(=O)(=O)CC(=O)N2CCCNCC2)CC1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide?
The InChIKey is KCBKGIFTNWMAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3S/c1-12-3-5-13(6-4-12)16-21(19,20)11-14(18)17-9-2-7-15-8-10-17/h12-13,15-16H,2-11H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide?
2-(1,4-diazepan-1-yl)-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide has a molecular weight of 317.46 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-(4-methylcyclohexyl)-2-oxoethanesulfonamide is sourced from PubChem (CID 119418702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).