4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide

C13H16BrNO4S2 — CID 52541834

IUPAC4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
SMILESO=S1(=O)CC[C@@H](N(C2CC2)S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrNO4S2/c14-10-1-5-13(6-2-10)21(18,19)15(11-3-4-11)12-7-8-20(16,17)9-12/h1-2,5-6,11-12H,3-4,7-9H2/t12-/m1/s1
InChIKeyFDHQNEZBYWXXGN-GFCCVEGCSA-N
MW394.31 g/mol
LogP1.79
Rot. Bonds4

About 4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide

4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide (PubChem CID 52541834) has the molecular formula C13H16BrNO4S2 and a molecular weight of 394.31 g/mol. Its IUPAC name is 4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
PubChem CID52541834
Molecular FormulaC13H16BrNO4S2
Molecular Weight394.31 g/mol
Exact Mass392.97
IUPAC Name4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
SMILESO=S1(=O)CC[C@@H](N(C2CC2)S(=O)(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C13H16BrNO4S2/c14-10-1-5-13(6-2-10)21(18,19)15(11-3-4-11)12-7-8-20(16,17)9-12/h1-2,5-6,11-12H,3-4,7-9H2/t12-/m1/s1
InChIKeyFDHQNEZBYWXXGN-GFCCVEGCSA-N
XLogP1.79
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 47113368
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-methylbenzenesulfonamide
CID 51284591
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 47130910
2,4-dibromo-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 55873872
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 55578239
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 52541859
4-bromo-N-(1,1-dioxothiolan-3-yl)-N-prop-2-ynylbenzenesulfonamide
CID 55913299
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 56684512
3-chloro-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
CID 51284603
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 75905616
3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 52707794
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-3,4-diethoxybenzenesulfonamide
CID 55578389

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide (CID 52541834) is 4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide is O=S1(=O)CC[C@@H](N(C2CC2)S(=O)(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide?
The InChIKey is FDHQNEZBYWXXGN-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16BrNO4S2/c14-10-1-5-13(6-2-10)21(18,19)15(11-3-4-11)12-7-8-20(16,17)9-12/h1-2,5-6,11-12H,3-4,7-9H2/t12-/m1/s1.
What are the key properties of 4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide?
4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide has a molecular weight of 394.31 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide is sourced from PubChem (CID 52541834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).