4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide

C9H13BrN2O4S — CID 65309900

IUPAC4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NC(CO)CO)cc1Br
InChIInChI=1S/C9H13BrN2O4S/c10-8-3-7(1-2-9(8)11)17(15,16)12-6(4-13)5-14/h1-3,6,12-14H,4-5,11H2
InChIKeyVQFPNFCFEGBHAA-UHFFFAOYSA-N
MW325.18 g/mol
LogP-0.34
Rot. Bonds5

About 4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide

4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide (PubChem CID 65309900) has the molecular formula C9H13BrN2O4S and a molecular weight of 325.18 g/mol. Its IUPAC name is 4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide
PubChem CID65309900
Molecular FormulaC9H13BrN2O4S
Molecular Weight325.18 g/mol
Exact Mass323.98
IUPAC Name4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NC(CO)CO)cc1Br
InChIInChI=1S/C9H13BrN2O4S/c10-8-3-7(1-2-9(8)11)17(15,16)12-6(4-13)5-14/h1-3,6,12-14H,4-5,11H2
InChIKeyVQFPNFCFEGBHAA-UHFFFAOYSA-N
XLogP-0.34
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.18
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-bromo-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 107212467
2-[(4-amino-3-bromophenyl)sulfonylamino]-N,N-diethylpropanamide
CID 115597824
4-amino-3-bromo-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 113476908
4-amino-3-bromobenzenesulfonic acid
CID 18398323
2-amino-5-bromo-N-(1,3-dihydroxypropan-2-yl)-4-fluorobenzenesulfonamide
CID 106491866
4-amino-3-bromo-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64601232
3-amino-4-bromo-N-[(1S)-2-hydroxy-1-phenylethyl]benzenesulfonamide
CID 107861953
methyl 3-[(4-amino-3-bromophenyl)sulfonylamino]-2-hydroxypropanoate
CID 107213744
3-amino-N-[(2R)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104868507
3-amino-5-chloro-N-(1,3-dihydroxypropan-2-yl)-4-methylbenzenesulfonamide
CID 65310566
1-(4-amino-3-bromophenyl)sulfonyl-3-ethylurea
CID 116645966
5-(1,3-dihydroxypropan-2-ylsulfamoyl)-2-methoxybenzamide
CID 65314128

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide?
The IUPAC name of 4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide (CID 65309900) is 4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide is Nc1ccc(S(=O)(=O)NC(CO)CO)cc1Br.
What is the InChIKey of 4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide?
The InChIKey is VQFPNFCFEGBHAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O4S/c10-8-3-7(1-2-9(8)11)17(15,16)12-6(4-13)5-14/h1-3,6,12-14H,4-5,11H2.
What are the key properties of 4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide?
4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide has a molecular weight of 325.18 g/mol, XLogP of -0.34, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-bromo-N-(1,3-dihydroxypropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 65309900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).