1-[3-(3-aminophenyl)sulfonylanilino]-3-(2,4,6-trimethylphenyl)propan-2-ol

C24H28N2O3S — CID 121366680

IUPAC1-[3-(3-aminophenyl)sulfonylanilino]-3-(2,4,6-trimethylphenyl)propan-2-ol
SMILESCc1cc(C)c(CC(O)CNc2cccc(S(=O)(=O)c3cccc(N)c3)c2)c(C)c1
InChIInChI=1S/C24H28N2O3S/c1-16-10-17(2)24(18(3)11-16)14-21(27)15-26-20-7-5-9-23(13-20)30(28,29)22-8-4-6-19(25)12-22/h4-13,21,26-27H,14-15,25H2,1-3H3
InChIKeyMJNJLTAJGPHKGP-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.04
Rot. Bonds7

About 1-[3-(3-aminophenyl)sulfonylanilino]-3-(2,4,6-trimethylphenyl)propan-2-ol

1-[3-(3-aminophenyl)sulfonylanilino]-3-(2,4,6-trimethylphenyl)propan-2-ol (PubChem CID 121366680) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[3-(3-aminophenyl)sulfonylanilino]-3-(2,4,6-trimethylphenyl)propan-2-ol.

Molecular Properties

Compound Name1-[3-(3-aminophenyl)sulfonylanilino]-3-(2,4,6-trimethylphenyl)propan-2-ol
PubChem CID121366680
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name1-[3-(3-aminophenyl)sulfonylanilino]-3-(2,4,6-trimethylphenyl)propan-2-ol
SMILESCc1cc(C)c(CC(O)CNc2cccc(S(=O)(=O)c3cccc(N)c3)c2)c(C)c1
InChIInChI=1S/C24H28N2O3S/c1-16-10-17(2)24(18(3)11-16)14-21(27)15-26-20-7-5-9-23(13-20)30(28,29)22-8-4-6-19(25)12-22/h4-13,21,26-27H,14-15,25H2,1-3H3
InChIKeyMJNJLTAJGPHKGP-UHFFFAOYSA-N
XLogP4.04
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.04
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

3-[(2,4,6-trimethylphenyl)methylamino]benzenesulfonamide
CID 28541147
1-(3-aminoanilino)-4,4-dimethylpentan-2-ol
CID 107150901
(2S)-1-anilino-3-(3-methylphenyl)propan-2-ol;methanesulfonic acid
CID 46833729
3-[(3-chloro-2-hydroxypropyl)amino]-N-(4-methylphenyl)benzenesulfonamide
CID 168637649
4-(3-aminophenyl)sulfonyl-2-methylbenzenesulfonamide
CID 54172567
3-N-(2-methylpropyl)benzene-1,3-diamine
CID 43132719
1-amino-3-(3,5-dimethylanilino)propan-2-ol
CID 82040092
3-(3-methylanilino)propane-1,2-diol
CID 3016394
3-[2-(3-aminophenyl)sulfonylphenyl]sulfonylaniline
CID 142730592
3-amino-5-(2-hydroxybutylamino)benzenesulfonamide
CID 113491915
N-(2-methylbutyl)-3-methylsulfonylaniline
CID 60924452
1-amino-2-[3-(2-hydroxyethylsulfonyl)anilino]ethanol
CID 57132229

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-aminophenyl)sulfonylanilino]-3-(2,4,6-trimethylphenyl)propan-2-ol?
The IUPAC name of 1-[3-(3-aminophenyl)sulfonylanilino]-3-(2,4,6-trimethylphenyl)propan-2-ol (CID 121366680) is 1-[3-(3-aminophenyl)sulfonylanilino]-3-(2,4,6-trimethylphenyl)propan-2-ol.
What is the SMILES notation for 1-[3-(3-aminophenyl)sulfonylanilino]-3-(2,4,6-trimethylphenyl)propan-2-ol?
The canonical SMILES for 1-[3-(3-aminophenyl)sulfonylanilino]-3-(2,4,6-trimethylphenyl)propan-2-ol is Cc1cc(C)c(CC(O)CNc2cccc(S(=O)(=O)c3cccc(N)c3)c2)c(C)c1.
What is the InChIKey of 1-[3-(3-aminophenyl)sulfonylanilino]-3-(2,4,6-trimethylphenyl)propan-2-ol?
The InChIKey is MJNJLTAJGPHKGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16-10-17(2)24(18(3)11-16)14-21(27)15-26-20-7-5-9-23(13-20)30(28,29)22-8-4-6-19(25)12-22/h4-13,21,26-27H,14-15,25H2,1-3H3.
What are the key properties of 1-[3-(3-aminophenyl)sulfonylanilino]-3-(2,4,6-trimethylphenyl)propan-2-ol?
1-[3-(3-aminophenyl)sulfonylanilino]-3-(2,4,6-trimethylphenyl)propan-2-ol has a molecular weight of 424.57 g/mol, XLogP of 4.04, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-aminophenyl)sulfonylanilino]-3-(2,4,6-trimethylphenyl)propan-2-ol is sourced from PubChem (CID 121366680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).