1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol

C12H20N2O3S — CID 172553861

IUPAC1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)CS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C12H20N2O3S/c1-9(2)14-7-11(15)8-18(16,17)12-5-3-10(13)4-6-12/h3-6,9,11,14-15H,7-8,13H2,1-2H3
InChIKeyKQIMQNISJNAERS-UHFFFAOYSA-N
MW272.37 g/mol
LogP0.40
Rot. Bonds6

About 1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol

1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol (PubChem CID 172553861) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
PubChem CID172553861
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)CS(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C12H20N2O3S/c1-9(2)14-7-11(15)8-18(16,17)12-5-3-10(13)4-6-12/h3-6,9,11,14-15H,7-8,13H2,1-2H3
InChIKeyKQIMQNISJNAERS-UHFFFAOYSA-N
XLogP0.40
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(benzenesulfonyl)-3-(propan-2-ylamino)propan-2-ol
CID 113317915
1-(propan-2-ylamino)-3-[4-(trifluoromethyl)phenyl]sulfonylpropan-2-ol
CID 106585563
1-(3-fluorophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
CID 115477152
1-(ethylamino)-3-(4-propan-2-ylphenyl)sulfonylpropan-2-ol
CID 115476457
1-(2-bromophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol
CID 113317935
4-(2-methylbutylsulfonyl)aniline
CID 62105526
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
1-(4-tert-butylphenyl)sulfonyl-3-(methylamino)propan-2-ol
CID 79022605
4-amino-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide
CID 113431244
1-amino-3-(4-methylphenyl)sulfonylpropan-2-ol
CID 79022105
1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol;ethanol
CID 70528605
1-(methylamino)-3-(4-nitrophenyl)sulfonylpropan-2-ol
CID 113317940

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol (CID 172553861) is 1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)CS(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is KQIMQNISJNAERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-9(2)14-7-11(15)8-18(16,17)12-5-3-10(13)4-6-12/h3-6,9,11,14-15H,7-8,13H2,1-2H3.
What are the key properties of 1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol?
1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 272.37 g/mol, XLogP of 0.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)sulfonyl-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 172553861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).