N-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide

C15H20N2O4S2 — CID 129370560

IUPACN-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
SMILESCCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H20N2O4S2/c1-2-3-8-17(14-7-9-22(18,19)12-14)23(20,21)15-6-4-5-13(10-15)11-16/h4-6,10,14H,2-3,7-9,12H2,1H3/t14-/m0/s1
InChIKeyVIGPCPZKFLWYGI-AWEZNQCLSA-N
MW356.47 g/mol
LogP1.54
Rot. Bonds6

About N-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide

N-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide (PubChem CID 129370560) has the molecular formula C15H20N2O4S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is N-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
PubChem CID129370560
Molecular FormulaC15H20N2O4S2
Molecular Weight356.47 g/mol
Exact Mass356.09
IUPAC NameN-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
SMILESCCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C15H20N2O4S2/c1-2-3-8-17(14-7-9-22(18,19)12-14)23(20,21)15-6-4-5-13(10-15)11-16/h4-6,10,14H,2-3,7-9,12H2,1H3/t14-/m0/s1
InChIKeyVIGPCPZKFLWYGI-AWEZNQCLSA-N
XLogP1.54
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide with MolForge

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Related Compounds

3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide
CID 129368139
N-butyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 7260448
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 7260447
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-4-methylbenzenesulfonamide
CID 7452405
N-butyl-4-chloro-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 7275916
N-butyl-3-cyano-N-ethylbenzenesulfonamide
CID 24700685
3-(3-aminoprop-1-ynyl)-N-butyl-N-cyclopropylbenzenesulfonamide
CID 61444206
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
CID 129370557
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]methanesulfonamide
CID 7260297
3-[butyl(cyclopropyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791465
N-(azetidin-3-yl)-3-cyano-N-ethylbenzenesulfonamide
CID 66183415
3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
CID 47023234

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide?
The IUPAC name of N-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide (CID 129370560) is N-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide.
What is the SMILES notation for N-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide?
The canonical SMILES for N-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide is CCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of N-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide?
The InChIKey is VIGPCPZKFLWYGI-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H20N2O4S2/c1-2-3-8-17(14-7-9-22(18,19)12-14)23(20,21)15-6-4-5-13(10-15)11-16/h4-6,10,14H,2-3,7-9,12H2,1H3/t14-/m0/s1.
What are the key properties of N-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide?
N-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide has a molecular weight of 356.47 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide is sourced from PubChem (CID 129370560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).