N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide

C13H22N2O4S2 — CID 60542629

IUPACN-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide
SMILESC#CCN(C1CCS(=O)(=O)C1)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H22N2O4S2/c1-2-8-15(13-7-11-20(16,17)12-13)21(18,19)14-9-5-3-4-6-10-14/h1,13H,3-12H2
InChIKeyVNMLASJIRCZLOQ-UHFFFAOYSA-N
MW334.46 g/mol
LogP0.23
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide

N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide (PubChem CID 60542629) has the molecular formula C13H22N2O4S2 and a molecular weight of 334.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide
PubChem CID60542629
Molecular FormulaC13H22N2O4S2
Molecular Weight334.46 g/mol
Exact Mass334.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide
SMILESC#CCN(C1CCS(=O)(=O)C1)S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C13H22N2O4S2/c1-2-8-15(13-7-11-20(16,17)12-13)21(18,19)14-9-5-3-4-6-10-14/h1,13H,3-12H2
InChIKeyVNMLASJIRCZLOQ-UHFFFAOYSA-N
XLogP0.23
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-piperidin-1-ylsulfonylamino]acetic acid
CID 60829293
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropane-2-sulfonamide
CID 61354879
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide
CID 55913299
N-(1,1-dioxothiolan-3-yl)-2,3,5,6-tetramethyl-N-prop-2-ynylbenzenesulfonamide
CID 60542288
1,1-dioxo-N-(3-piperidin-1-ylpropyl)-N-prop-2-ynylthiolan-3-amine
CID 86803456
N-(1,1-dioxothiolan-3-yl)-2-nitro-N-prop-2-ynylbenzenesulfonamide
CID 55913300
N-(1,1-dioxothiolan-3-yl)-3-oxo-N-prop-2-ynylbutanamide
CID 54876509
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynyl-5-(trifluoromethyl)benzenesulfonamide
CID 60542290
N-(1,1-dioxothiolan-3-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113140500
N-(cyclopropylmethyl)-N-prop-2-ynylpyrrolidine-1-sulfonamide
CID 115556438
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylpropanamide
CID 63374585
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 55578239

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide (CID 60542629) is N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide is C#CCN(C1CCS(=O)(=O)C1)S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide?
The InChIKey is VNMLASJIRCZLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S2/c1-2-8-15(13-7-11-20(16,17)12-13)21(18,19)14-9-5-3-4-6-10-14/h1,13H,3-12H2.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide?
N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide has a molecular weight of 334.46 g/mol, XLogP of 0.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylazepane-1-sulfonamide is sourced from PubChem (CID 60542629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).