4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide

C16H20N2O3S — CID 17466659

IUPAC4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H20N2O3S/c1-2-11-17-22(20,21)15-9-7-14(8-10-15)16(19)18-12-5-3-4-6-13-18/h1,7-10,17H,3-6,11-13H2
InChIKeyUUKJAJWVYNMAAF-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.61
Rot. Bonds4

About 4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide

4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide (PubChem CID 17466659) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
PubChem CID17466659
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H20N2O3S/c1-2-11-17-22(20,21)15-9-7-14(8-10-15)16(19)18-12-5-3-4-6-13-18/h1,7-10,17H,3-6,11-13H2
InChIKeyUUKJAJWVYNMAAF-UHFFFAOYSA-N
XLogP1.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-prop-2-ynyl-4-[4-[4-(trifluoromethyl)benzoyl]piperazine-1-carbonyl]benzenesulfonamide
CID 55586386
4-[4-(cyclopropylmethyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55957916
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 46678541
4-[4-(4-methoxyphenyl)-1,4-diazepane-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55956568
ethyl 1-[4-(prop-2-ynylsulfamoyl)benzoyl]piperidine-4-carboxylate
CID 51298052
N-(2-methylpropyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109058905
3-(prop-2-ynylsulfamoyl)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 46533294
N-pentyl-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 109059171
N-benzyl-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059407
N-[3-(dimethylamino)propyl]-4-(piperidine-1-carbonyl)benzenesulfonamide
CID 109059405
4-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 55491399
N-(2-cyanoethyl)-4-[4-(2-oxo-2-pyrrolidin-1-ylacetyl)piperazine-1-carbonyl]benzenesulfonamide
CID 55815739

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide (CID 17466659) is 4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is UUKJAJWVYNMAAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-2-11-17-22(20,21)15-9-7-14(8-10-15)16(19)18-12-5-3-4-6-13-18/h1,7-10,17H,3-6,11-13H2.
What are the key properties of 4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide?
4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 320.41 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 17466659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).