3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide

C19H23NO7S3 — CID 42655114

IUPAC3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
SMILESCC(C)Oc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)C3CCS(=O)(=O)C3)c2)cc1
InChIInChI=1S/C19H23NO7S3/c1-14(2)27-16-8-6-15(7-9-16)20-30(25,26)18-5-3-4-17(12-18)29(23,24)19-10-11-28(21,22)13-19/h3-9,12,14,19-20H,10-11,13H2,1-2H3
InChIKeyXFAXWHJTLVKMQS-UHFFFAOYSA-N
MW473.59 g/mol
LogP2.24
Rot. Bonds7

About 3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide

3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide (PubChem CID 42655114) has the molecular formula C19H23NO7S3 and a molecular weight of 473.59 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
PubChem CID42655114
Molecular FormulaC19H23NO7S3
Molecular Weight473.59 g/mol
Exact Mass473.06
IUPAC Name3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
SMILESCC(C)Oc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)C3CCS(=O)(=O)C3)c2)cc1
InChIInChI=1S/C19H23NO7S3/c1-14(2)27-16-8-6-15(7-9-16)20-30(25,26)18-5-3-4-17(12-18)29(23,24)19-10-11-28(21,22)13-19/h3-9,12,14,19-20H,10-11,13H2,1-2H3
InChIKeyXFAXWHJTLVKMQS-UHFFFAOYSA-N
XLogP2.24
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.59
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996789
3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 38996753
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-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996876
3-[(3R)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
CID 42363694
N-benzyl-3-(1,1-dioxothiolan-3-yl)sulfonyl-N-propan-2-ylbenzenesulfonamide
CID 42655533
4-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(4-methoxyphenyl)benzamide
CID 42362945
N-[3-[(1,1-dioxothiolan-3-yl)sulfonylamino]phenyl]-1,1-dioxothiolane-3-sulfonamide
CID 43827652
2-methyl-5-[(4-propan-2-yloxyphenyl)sulfamoyl]benzoic acid
CID 51113766
ethyl 4-[3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylphenyl]sulfonylpiperazine-1-carboxylate
CID 38996692

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide (CID 42655114) is 3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide is CC(C)Oc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)C3CCS(=O)(=O)C3)c2)cc1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide?
The InChIKey is XFAXWHJTLVKMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO7S3/c1-14(2)27-16-8-6-15(7-9-16)20-30(25,26)18-5-3-4-17(12-18)29(23,24)19-10-11-28(21,22)13-19/h3-9,12,14,19-20H,10-11,13H2,1-2H3.
What are the key properties of 3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide?
3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide has a molecular weight of 473.59 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide is sourced from PubChem (CID 42655114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).