4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-sulfonamide

C9H12BrNO4S3 — CID 110678461

IUPAC4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-sulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)cs1
InChIInChI=1S/C9H12BrNO4S3/c1-11(8-2-3-17(12,13)6-8)18(14,15)9-4-7(10)5-16-9/h4-5,8H,2-3,6H2,1H3
InChIKeyJDZDEXXFTOJYLT-UHFFFAOYSA-N
MW374.30 g/mol
LogP1.32
Rot. Bonds3

About 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-sulfonamide

4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-sulfonamide (PubChem CID 110678461) has the molecular formula C9H12BrNO4S3 and a molecular weight of 374.30 g/mol. Its IUPAC name is 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound Name4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-sulfonamide
PubChem CID110678461
Molecular FormulaC9H12BrNO4S3
Molecular Weight374.30 g/mol
Exact Mass372.91
IUPAC Name4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-sulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)cs1
InChIInChI=1S/C9H12BrNO4S3/c1-11(8-2-3-17(12,13)6-8)18(14,15)9-4-7(10)5-16-9/h4-5,8H,2-3,6H2,1H3
InChIKeyJDZDEXXFTOJYLT-UHFFFAOYSA-N
XLogP1.32
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 47113368
2-amino-5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 60988461
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,3,5,6-pentamethylbenzenesulfonamide
CID 7999416
5-[(1,1-dioxothiolan-3-yl)-methylsulfamoyl]thiophene-2-carbothioamide
CID 106270467
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,4-trimethylbenzenesulfonamide
CID 129370634
4-amino-2,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 43648502
4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 65481783
N-(1,1-dioxothiolan-3-yl)-5-fluoro-N,2-dimethylbenzenesulfonamide
CID 47190070
3-amino-N-(1,1-dioxothiolan-3-yl)-N,4,5-trimethylbenzenesulfonamide
CID 43648472
3-amino-N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-methylbenzenesulfonamide
CID 63321663
3-chloro-N-(1,1-dioxothiolan-3-yl)-N,4-dimethylbenzenesulfonamide
CID 47190072
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 1251787

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-sulfonamide?
The IUPAC name of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-sulfonamide (CID 110678461) is 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-sulfonamide?
The canonical SMILES for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-sulfonamide is CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)cs1.
What is the InChIKey of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-sulfonamide?
The InChIKey is JDZDEXXFTOJYLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO4S3/c1-11(8-2-3-17(12,13)6-8)18(14,15)9-4-7(10)5-16-9/h4-5,8H,2-3,6H2,1H3.
What are the key properties of 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-sulfonamide?
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-sulfonamide has a molecular weight of 374.30 g/mol, XLogP of 1.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 110678461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).