N-(1,2-dihydroxypropan-2-yl)benzenesulfonamide

C9H13NO4S — CID 172624828

IUPACN-(1,2-dihydroxypropan-2-yl)benzenesulfonamide
SMILESCC(O)(CO)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H13NO4S/c1-9(12,7-11)10-15(13,14)8-5-3-2-4-6-8/h2-6,10-12H,7H2,1H3
InChIKeyFSRQAWPZAFWWHF-UHFFFAOYSA-N
MW231.27 g/mol
LogP-0.33
Rot. Bonds4

About N-(1,2-dihydroxypropan-2-yl)benzenesulfonamide

N-(1,2-dihydroxypropan-2-yl)benzenesulfonamide (PubChem CID 172624828) has the molecular formula C9H13NO4S and a molecular weight of 231.27 g/mol. Its IUPAC name is N-(1,2-dihydroxypropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,2-dihydroxypropan-2-yl)benzenesulfonamide
PubChem CID172624828
Molecular FormulaC9H13NO4S
Molecular Weight231.27 g/mol
Exact Mass231.06
IUPAC NameN-(1,2-dihydroxypropan-2-yl)benzenesulfonamide
SMILESCC(O)(CO)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C9H13NO4S/c1-9(12,7-11)10-15(13,14)8-5-3-2-4-6-8/h2-6,10-12H,7H2,1H3
InChIKeyFSRQAWPZAFWWHF-UHFFFAOYSA-N
XLogP-0.33
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.27
LogP ≤ 5-0.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-(1-methoxy-2-methylpropan-2-yl)benzenesulfonamide
CID 786529
N-(3-hydroxy-2,2-dimethylpropyl)benzenesulfonamide
CID 115362987
3-(benzenesulfonamido)-3-methylbutanamide
CID 104600859
2-(benzenesulfonamido)-2-methylbutanethioamide
CID 61124279
ethyl 2-amino-2-(benzenesulfonamido)propanoate
CID 57069494
N-(2-hydroxy-2-methyl-4-phenylbutyl)benzenesulfonamide
CID 90498566
N-[(1S)-1-hydroxy-1-phenylpropyl]-4-methylbenzenesulfonamide
CID 21032380
N-[1-(diethylamino)-2-methylpropan-2-yl]benzenesulfonamide
CID 2314590
N-[(2S)-2-hydroxy-2-methyl-4-methylsulfanylbutyl]benzenesulfonamide
CID 95984417
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)benzenesulfonamide
CID 71787335
N-(1-bromo-3-methylpentan-3-yl)benzenesulfonamide
CID 106170023
N-(3-hydroxyhexa-1,5-dien-3-yl)benzenesulfonamide
CID 69095347

Frequently Asked Questions

What is the IUPAC name of N-(1,2-dihydroxypropan-2-yl)benzenesulfonamide?
The IUPAC name of N-(1,2-dihydroxypropan-2-yl)benzenesulfonamide (CID 172624828) is N-(1,2-dihydroxypropan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(1,2-dihydroxypropan-2-yl)benzenesulfonamide?
The canonical SMILES for N-(1,2-dihydroxypropan-2-yl)benzenesulfonamide is CC(O)(CO)NS(=O)(=O)c1ccccc1.
What is the InChIKey of N-(1,2-dihydroxypropan-2-yl)benzenesulfonamide?
The InChIKey is FSRQAWPZAFWWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4S/c1-9(12,7-11)10-15(13,14)8-5-3-2-4-6-8/h2-6,10-12H,7H2,1H3.
What are the key properties of N-(1,2-dihydroxypropan-2-yl)benzenesulfonamide?
N-(1,2-dihydroxypropan-2-yl)benzenesulfonamide has a molecular weight of 231.27 g/mol, XLogP of -0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,2-dihydroxypropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 172624828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).