N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide

C16H16BrNO6S3 — CID 38996876

IUPACN-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
SMILESO=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccccc3Br)c2)C1
InChIInChI=1S/C16H16BrNO6S3/c17-15-6-1-2-7-16(15)18-27(23,24)13-5-3-4-12(10-13)26(21,22)14-8-9-25(19,20)11-14/h1-7,10,14,18H,8-9,11H2/t14-/m1/s1
InChIKeyZHXQXYMUIJRTHI-CQSZACIVSA-N
MW494.41 g/mol
LogP2.21
Rot. Bonds5

About N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide

N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide (PubChem CID 38996876) has the molecular formula C16H16BrNO6S3 and a molecular weight of 494.41 g/mol. Its IUPAC name is N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
PubChem CID38996876
Molecular FormulaC16H16BrNO6S3
Molecular Weight494.41 g/mol
Exact Mass492.93
IUPAC NameN-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
SMILESO=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccccc3Br)c2)C1
InChIInChI=1S/C16H16BrNO6S3/c17-15-6-1-2-7-16(15)18-27(23,24)13-5-3-4-12(10-13)26(21,22)14-8-9-25(19,20)11-14/h1-7,10,14,18H,8-9,11H2/t14-/m1/s1
InChIKeyZHXQXYMUIJRTHI-CQSZACIVSA-N
XLogP2.21
TPSA114.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3S)-1,1-dioxothiolan-3-yl]sulfonyl-N-(2-propan-2-ylphenyl)benzenesulfonamide
CID 38996753
N-(2,4-dichlorophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996892
N-cyclohexyl-3-[(3S)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide
CID 38996571
N-cycloheptyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide
CID 42654682
N-tert-butyl-3-(1,1-dioxothiolan-3-yl)sulfonylbenzenesulfonamide
CID 42655920
3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
CID 42655114
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-fluorophenyl)benzamide
CID 42363640
3-(1,1-dioxothiolan-3-yl)sulfonyl-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 42656206
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
N-(3-bromo-2-hydroxyphenyl)-1,1-dioxothiane-4-sulfonamide
CID 81496023

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide?
The IUPAC name of N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide (CID 38996876) is N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide?
The canonical SMILES for N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide is O=S1(=O)CC[C@@H](S(=O)(=O)c2cccc(S(=O)(=O)Nc3ccccc3Br)c2)C1.
What is the InChIKey of N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide?
The InChIKey is ZHXQXYMUIJRTHI-CQSZACIVSA-N. The full InChI is InChI=1S/C16H16BrNO6S3/c17-15-6-1-2-7-16(15)18-27(23,24)13-5-3-4-12(10-13)26(21,22)14-8-9-25(19,20)11-14/h1-7,10,14,18H,8-9,11H2/t14-/m1/s1.
What are the key properties of N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide?
N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide has a molecular weight of 494.41 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-3-[(3R)-1,1-dioxothiolan-3-yl]sulfonylbenzenesulfonamide is sourced from PubChem (CID 38996876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).