4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide

C10H13BrClNO4S — CID 171892695

IUPAC4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(O)C(O)CCBr)cc1Cl
InChIInChI=1S/C10H13BrClNO4S/c11-4-3-8(14)10(15)6-1-2-9(7(12)5-6)18(13,16)17/h1-2,5,8,10,14-15H,3-4H2,(H2,13,16,17)
InChIKeyGAGABDGTRLAUAA-UHFFFAOYSA-N
MW358.64 g/mol
LogP1.17
Rot. Bonds5

About 4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide

4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide (PubChem CID 171892695) has the molecular formula C10H13BrClNO4S and a molecular weight of 358.64 g/mol. Its IUPAC name is 4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide.

Molecular Properties

Compound Name4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide
PubChem CID171892695
Molecular FormulaC10H13BrClNO4S
Molecular Weight358.64 g/mol
Exact Mass356.94
IUPAC Name4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(C(O)C(O)CCBr)cc1Cl
InChIInChI=1S/C10H13BrClNO4S/c11-4-3-8(14)10(15)6-1-2-9(7(12)5-6)18(13,16)17/h1-2,5,8,10,14-15H,3-4H2,(H2,13,16,17)
InChIKeyGAGABDGTRLAUAA-UHFFFAOYSA-N
XLogP1.17
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.64
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171893096
1-[5-(4-bromo-1,2-dihydroxybutyl)-2-chlorophenyl]ethanone
CID 171892331
4-bromo-1-(4-chloro-3-methoxyphenyl)butane-1,2-diol
CID 171891906
4-bromo-1-(5,6-dichloro-3-pyridinyl)butane-1,2-diol
CID 171891754
2-(4-bromo-1,2-dihydroxybutyl)fluoren-9-one
CID 171893035
4-amino-2-chlorobenzenesulfonamide
CID 12533522
4-bromo-1-(2-chloro-4-pyridinyl)butane-1,2-diol
CID 171891492
4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171882344
4-bromo-1-naphthalen-2-ylbutane-1,2-diol
CID 171892195
4-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892136
ethyl 2-amino-5-(4-bromo-1,2-dihydroxybutyl)benzoate
CID 171892929
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide?
The IUPAC name of 4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide (CID 171892695) is 4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide.
What is the SMILES notation for 4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide?
The canonical SMILES for 4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide is NS(=O)(=O)c1ccc(C(O)C(O)CCBr)cc1Cl.
What is the InChIKey of 4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide?
The InChIKey is GAGABDGTRLAUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO4S/c11-4-3-8(14)10(15)6-1-2-9(7(12)5-6)18(13,16)17/h1-2,5,8,10,14-15H,3-4H2,(H2,13,16,17).
What are the key properties of 4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide?
4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide has a molecular weight of 358.64 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1,2-dihydroxybutyl)-2-chlorobenzenesulfonamide is sourced from PubChem (CID 171892695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).