(2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol

C12H19NO3S — CID 155698618

IUPAC(2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol
SMILESCCCNC[C@H](O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H19NO3S/c1-2-8-13-9-11(14)10-17(15,16)12-6-4-3-5-7-12/h3-7,11,13-14H,2,8-10H2,1H3/t11-/m0/s1
InChIKeyRAWVFRGVHLOJJL-NSHDSACASA-N
MW257.35 g/mol
LogP0.82
Rot. Bonds7

About (2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol

(2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol (PubChem CID 155698618) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is (2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol
PubChem CID155698618
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name(2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol
SMILESCCCNC[C@H](O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H19NO3S/c1-2-8-13-9-11(14)10-17(15,16)12-6-4-3-5-7-12/h3-7,11,13-14H,2,8-10H2,1H3/t11-/m0/s1
InChIKeyRAWVFRGVHLOJJL-NSHDSACASA-N
XLogP0.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dichlorophenyl)sulfonyl-3-(propylamino)propan-2-ol
CID 115476449
1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol
CID 113317915
1-(2,4-difluorophenyl)sulfonyl-3-(propylamino)propan-2-ol
CID 115476595
1-(ethylamino)-3-(4-propan-2-ylphenyl)sulfonylpropan-2-ol
CID 115476457
1-(benzenesulfonyl)-3-methoxypropan-2-ol
CID 107508907
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286
1-(4-chlorophenyl)sulfonyl-3-(2-methoxyethylamino)propan-2-ol
CID 115476465
(2R)-1-(benzenesulfonyl)-3-(4-bromophenyl)sulfonylpropan-2-ol
CID 6976995
1-(3-bromophenyl)sulfonyl-3-(2-methylpropylamino)propan-2-ol
CID 115476729
(2S)-1-(4-methylphenyl)sulfonyl-3-phenylpropan-2-ol
CID 14640296
1-(ethylamino)-3-(2-fluorophenyl)sulfonylpropan-2-ol
CID 113317924
2-(benzenesulfonyl)-N-propylacetamide
CID 4683894

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol?
The IUPAC name of (2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol (CID 155698618) is (2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol?
The canonical SMILES for (2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol is CCCNC[C@H](O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol?
The InChIKey is RAWVFRGVHLOJJL-NSHDSACASA-N. The full InChI is InChI=1S/C12H19NO3S/c1-2-8-13-9-11(14)10-17(15,16)12-6-4-3-5-7-12/h3-7,11,13-14H,2,8-10H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol?
(2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol has a molecular weight of 257.35 g/mol, XLogP of 0.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol is sourced from PubChem (CID 155698618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).