1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol

C12H19NO3S — CID 113317915

IUPAC1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H19NO3S/c1-10(2)13-8-11(14)9-17(15,16)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3
InChIKeyDFSSHDOHKPACQI-UHFFFAOYSA-N
MW257.36 g/mol
LogP0.82
Rot. Bonds6

About 1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol

1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol (PubChem CID 113317915) has the molecular formula C12H19NO3S and a molecular weight of 257.36 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol
PubChem CID113317915
Molecular FormulaC12H19NO3S
Molecular Weight257.36 g/mol
Exact Mass257.11
IUPAC Name1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C12H19NO3S/c1-10(2)13-8-11(14)9-17(15,16)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3
InChIKeyDFSSHDOHKPACQI-UHFFFAOYSA-N
XLogP0.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
CID 172553861
1-(3-fluorophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
CID 115477152
1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 106585563
1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
CID 113317935
(2S)-1-(benzenesulfonyl)-3-(propylamino)propan-2-ol
CID 155698618
(2S)-1-(benzenesulfonyl)propan-2-ol
CID 11127286
1-(benzenesulfonyl)-3-methoxypropan-2-ol
CID 107508907
(2R)-1-(benzenesulfonyl)-3-(4-bromophenyl)sulfonylpropan-2-ol
CID 6976995
3-(benzenesulfonyl)-2-methylpropan-1-ol
CID 13480680
1-(benzenesulfonyl)propan-2-amine
CID 62917209
4-(benzenesulfonyl)-3-methylbutan-1-ol
CID 13358237
1-(methylamino)-3-(3-methylphenyl)sulfonylpropan-2-ol
CID 79022604

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol (CID 113317915) is 1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is DFSSHDOHKPACQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-10(2)13-8-11(14)9-17(15,16)12-6-4-3-5-7-12/h3-7,10-11,13-14H,8-9H2,1-2H3.
What are the key properties of 1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol?
1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 257.36 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 113317915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).