N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C17H24N2O6S3 — CID 55578239

IUPACN-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESO=S1(=O)CCC(N(C2CC2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C17H24N2O6S3/c20-26(21)12-9-15(13-26)19(14-3-4-14)28(24,25)17-7-5-16(6-8-17)27(22,23)18-10-1-2-11-18/h5-8,14-15H,1-4,9-13H2
InChIKeySTTBHLXFXYNKQR-UHFFFAOYSA-N
MW448.59 g/mol
LogP0.81
Rot. Bonds6

About N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 55578239) has the molecular formula C17H24N2O6S3 and a molecular weight of 448.59 g/mol. Its IUPAC name is N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID55578239
Molecular FormulaC17H24N2O6S3
Molecular Weight448.59 g/mol
Exact Mass448.08
IUPAC NameN-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESO=S1(=O)CCC(N(C2CC2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C17H24N2O6S3/c20-26(21)12-9-15(13-26)19(14-3-4-14)28(24,25)17-7-5-16(6-8-17)27(22,23)18-10-1-2-11-18/h5-8,14-15H,1-4,9-13H2
InChIKeySTTBHLXFXYNKQR-UHFFFAOYSA-N
XLogP0.81
TPSA108.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 52541834
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 47130910
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 52541859
3-chloro-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
CID 51284603
2-[4-(azepan-1-ylsulfonyl)anilino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 24674316
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 56684512
3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 52707794
(3R)-1,1-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)thiolane-3-carboxamide
CID 9073816
1-(4-chlorophenyl)sulfonyl-N-(1,1-dioxothiolan-3-yl)-N-methylpiperidine-3-carboxamide
CID 3883409
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 75905616
N-[(3R)-1,1-dioxothiolan-3-yl]-N-(furan-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2559812
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7260123

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 55578239) is N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is O=S1(=O)CCC(N(C2CC2)S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)C1.
What is the InChIKey of N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is STTBHLXFXYNKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O6S3/c20-26(21)12-9-15(13-26)19(14-3-4-14)28(24,25)17-7-5-16(6-8-17)27(22,23)18-10-1-2-11-18/h5-8,14-15H,1-4,9-13H2.
What are the key properties of N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 448.59 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 55578239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).