3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide

C19H23NO6S3 — CID 38996753

IUPAC3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide
SMILESCC(C)c1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C19H23NO6S3/c1-14(2)18-8-3-4-9-19(18)20-29(25,26)16-7-5-6-15(12-16)28(23,24)17-10-11-27(21,22)13-17/h3-9,12,14,17,20H,10-11,13H2,1-2H3/t17-/m0/s1
InChIKeyOBCAKJRARKLBBF-KRWDZBQOSA-N
MW457.60 g/mol
LogP2.57
Rot. Bonds6

About 3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide

3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide (PubChem CID 38996753) has the molecular formula C19H23NO6S3 and a molecular weight of 457.60 g/mol. Its IUPAC name is 3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide
PubChem CID38996753
Molecular FormulaC19H23NO6S3
Molecular Weight457.60 g/mol
Exact Mass457.07
IUPAC Name3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide
SMILESCC(C)c1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1
InChIInChI=1S/C19H23NO6S3/c1-14(2)18-8-3-4-9-19(18)20-29(25,26)16-7-5-6-15(12-16)28(23,24)17-10-11-27(21,22)13-17/h3-9,12,14,17,20H,10-11,13H2,1-2H3/t17-/m0/s1
InChIKeyOBCAKJRARKLBBF-KRWDZBQOSA-N
XLogP2.57
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996876
N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996892
3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
CID 42655114
N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide
CID 42655920
N-cyclohexyl-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996571
N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide
CID 42654682
N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996789
N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide
CID 42655533
3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-yloxyphenyl)benzamide
CID 42363700
3-[(1,1-dioxothiolan-3-yl)sulfamoyl]-N-(2-propan-2-ylphenyl)benzamide
CID 22829683
3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 42656206
3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-fluorophenyl)benzamide
CID 42363640

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide?
The IUPAC name of 3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide (CID 38996753) is 3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide.
What is the SMILES notation for 3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide?
The canonical SMILES for 3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide is CC(C)c1ccccc1NS(=O)(=O)c1cccc(S(=O)(=O)[C@H]2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide?
The InChIKey is OBCAKJRARKLBBF-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23NO6S3/c1-14(2)18-8-3-4-9-19(18)20-29(25,26)16-7-5-6-15(12-16)28(23,24)17-10-11-27(21,22)13-17/h3-9,12,14,17,20H,10-11,13H2,1-2H3/t17-/m0/s1.
What are the key properties of 3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide?
3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide has a molecular weight of 457.60 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide is sourced from PubChem (CID 38996753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).