2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide

C13H17Br2NO4S2 — CID 26942262

IUPAC2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide
SMILESCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H17Br2NO4S2/c1-2-6-16(11-5-7-21(17,18)9-11)22(19,20)13-8-10(14)3-4-12(13)15/h3-4,8,11H,2,5-7,9H2,1H3/t11-/m0/s1
InChIKeyFIQPVAVIWPFCDW-NSHDSACASA-N
MW475.22 g/mol
LogP2.80
Rot. Bonds5

About 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide

2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide (PubChem CID 26942262) has the molecular formula C13H17Br2NO4S2 and a molecular weight of 475.22 g/mol. Its IUPAC name is 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide
PubChem CID26942262
Molecular FormulaC13H17Br2NO4S2
Molecular Weight475.22 g/mol
Exact Mass472.90
IUPAC Name2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide
SMILESCCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C13H17Br2NO4S2/c1-2-6-16(11-5-7-21(17,18)9-11)22(19,20)13-8-10(14)3-4-12(13)15/h3-4,8,11H,2,5-7,9H2,1H3/t11-/m0/s1
InChIKeyFIQPVAVIWPFCDW-NSHDSACASA-N
XLogP2.80
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.22
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide
CID 129366084
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
CID 51169210
N-[(3S)-1,1-dioxothiolan-3-yl]-1,3-dimethyl-2,4-dioxo-N-propylpyrimidine-5-sulfonamide
CID 26528670
4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
CID 61107982
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
CID 129370557
2-amino-5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 60988461
2,5-dibromo-N-(3-bromopropyl)-N-cyclobutylbenzenesulfonamide
CID 102873318
2,4-dibromo-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 55873872
3-[butyl-[(3S)-1,1-dioxothiolan-3-yl]sulfamoyl]-4-methylbenzoic acid
CID 129360457
2,4-dibromo-N-butyl-N-cyclopropylbenzenesulfonamide
CID 61059668
N-(1,1-dioxothiolan-3-yl)-4-(2-methoxyethoxy)-3-methyl-N-propylbenzenesulfonamide
CID 55639384
N-[5-[[(3R)-1,1-dioxothiolan-3-yl]-propylsulfamoyl]-2-methoxyphenyl]acetamide
CID 8797616

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide (CID 26942262) is 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide is CCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide?
The InChIKey is FIQPVAVIWPFCDW-NSHDSACASA-N. The full InChI is InChI=1S/C13H17Br2NO4S2/c1-2-6-16(11-5-7-21(17,18)9-11)22(19,20)13-8-10(14)3-4-12(13)15/h3-4,8,11H,2,5-7,9H2,1H3/t11-/m0/s1.
What are the key properties of 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide?
2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide has a molecular weight of 475.22 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide is sourced from PubChem (CID 26942262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).