3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

C18H26N2O4S — CID 43002594

IUPAC3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)NCC2CCCO2)c1)N1CCCCCC1
InChIInChI=1S/C18H26N2O4S/c21-18(20-10-3-1-2-4-11-20)15-7-5-9-17(13-15)25(22,23)19-14-16-8-6-12-24-16/h5,7,9,13,16,19H,1-4,6,8,10-12,14H2
InChIKeyCRWADWPHMVUQGN-UHFFFAOYSA-N
MW366.48 g/mol
LogP2.16
Rot. Bonds5

About 3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide

3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 43002594) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
PubChem CID43002594
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)NCC2CCCO2)c1)N1CCCCCC1
InChIInChI=1S/C18H26N2O4S/c21-18(20-10-3-1-2-4-11-20)15-7-5-9-17(13-15)25(22,23)19-14-16-8-6-12-24-16/h5,7,9,13,16,19H,1-4,6,8,10-12,14H2
InChIKeyCRWADWPHMVUQGN-UHFFFAOYSA-N
XLogP2.16
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylsulfonylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55822182
3-(4-formylpiperazine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 109063902
3-[4-(2-hydroxybenzoyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55851242
N-[2-(oxan-2-yl)ethyl]-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 72896002
ethyl 1-[3-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 43002481
3-(3-fluoro-3-methylpyrrolidine-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 136519074
3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-[[(2S)-oxolan-2-yl]methyl]benzenesulfonamide
CID 98381430
3-(oxolan-2-ylmethylsulfamoyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 55364440
N,N-dimethyl-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 42910274
3-(2,5-dimethylmorpholine-4-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 55586374
3-(azetidine-1-carbonyl)-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 99936530
3-[[(2R)-oxolan-2-yl]methylsulfamoyl]-N-(2-piperidin-1-ylphenyl)benzamide
CID 40847436

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 43002594) is 3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=C(c1cccc(S(=O)(=O)NCC2CCCO2)c1)N1CCCCCC1.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
The InChIKey is CRWADWPHMVUQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4S/c21-18(20-10-3-1-2-4-11-20)15-7-5-9-17(13-15)25(22,23)19-14-16-8-6-12-24-16/h5,7,9,13,16,19H,1-4,6,8,10-12,14H2.
What are the key properties of 3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide?
3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 366.48 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 43002594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).