N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide

C17H18ClNO7S3 — CID 38996789

IUPACN-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1Cl
InChIInChI=1S/C17H18ClNO7S3/c1-26-17-6-5-12(9-16(17)18)19-29(24,25)14-4-2-3-13(10-14)28(22,23)15-7-8-27(20,21)11-15/h2-6,9-10,15,19H,7-8,11H2,1H3/t15-/m0/s1
InChIKeyIHRILGXLKIAQFT-HNNXBMFYSA-N
MW479.99 g/mol
LogP2.11
Rot. Bonds6

About N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide

N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide (PubChem CID 38996789) has the molecular formula C17H18ClNO7S3 and a molecular weight of 479.99 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
PubChem CID38996789
Molecular FormulaC17H18ClNO7S3
Molecular Weight479.99 g/mol
Exact Mass478.99
IUPAC NameN-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
SMILESCOc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1Cl
InChIInChI=1S/C17H18ClNO7S3/c1-26-17-6-5-12(9-16(17)18)19-29(24,25)14-4-2-3-13(10-14)28(22,23)15-7-8-27(20,21)11-15/h2-6,9-10,15,19H,7-8,11H2,1H3/t15-/m0/s1
InChIKeyIHRILGXLKIAQFT-HNNXBMFYSA-N
XLogP2.11
TPSA123.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide with MolForge

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Related Compounds

3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
CID 42655114
N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996892
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
4-chloro-N-(3-chloro-4-methoxyphenyl)benzenesulfonamide
CID 808097
N-(3-chloro-4-methoxyphenyl)pyridine-3-sulfonamide
CID 110865835
N-(3-chloro-4-methoxyphenyl)-4-hydrazinylbenzenesulfonamide
CID 43454822
3-chloro-N-(2,6-dichlorophenyl)-4-methoxybenzenesulfonamide
CID 113098935
N-[3-[(1,1-dioxothiolan-3-yl)sulfonylamino]phenyl]-1,1-dioxothiolane-3-sulfonamide
CID 43827652
methyl 4-[(3-chloro-4-methoxyphenyl)sulfamoyl]benzoate
CID 26487204
3-chloro-N-(4-ethylsulfonylphenyl)-4-methoxybenzenesulfonamide
CID 39829723

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide (CID 38996789) is N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide is COc1ccc(NS(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide?
The InChIKey is IHRILGXLKIAQFT-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18ClNO7S3/c1-26-17-6-5-12(9-16(17)18)19-29(24,25)14-4-2-3-13(10-14)28(22,23)15-7-8-27(20,21)11-15/h2-6,9-10,15,19H,7-8,11H2,1H3/t15-/m0/s1.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide?
N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide has a molecular weight of 479.99 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 38996789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).