(2R)-1-[[1-(4-aminophenyl)sulfonyl-2-methylpropyl]amino]-3-(benzylamino)propan-2-ol

C20H29N3O3S — CID 56995576

IUPAC(2R)-1-[[1-(4-aminophenyl)sulfonyl-2-methylpropyl]amino]-3-(benzylamino)propan-2-ol
SMILESCC(C)C(NC[C@H](O)CNCc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C20H29N3O3S/c1-15(2)20(27(25,26)19-10-8-17(21)9-11-19)23-14-18(24)13-22-12-16-6-4-3-5-7-16/h3-11,15,18,20,22-24H,12-14,21H2,1-2H3/t18-,20?/m1/s1
InChIKeyFFEULEQCIQXMSC-QSVWIEALSA-N
MW391.54 g/mol
LogP1.76
Rot. Bonds10

About (2R)-1-[[1-(4-aminophenyl)sulfonyl-2-methylpropyl]amino]-3-(benzylamino)propan-2-ol

(2R)-1-[[1-(4-aminophenyl)sulfonyl-2-methylpropyl]amino]-3-(benzylamino)propan-2-ol (PubChem CID 56995576) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is (2R)-1-[[1-(4-aminophenyl)sulfonyl-2-methylpropyl]amino]-3-(benzylamino)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[1-(4-aminophenyl)sulfonyl-2-methylpropyl]amino]-3-(benzylamino)propan-2-ol
PubChem CID56995576
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name(2R)-1-[[1-(4-aminophenyl)sulfonyl-2-methylpropyl]amino]-3-(benzylamino)propan-2-ol
SMILESCC(C)C(NC[C@H](O)CNCc1ccccc1)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C20H29N3O3S/c1-15(2)20(27(25,26)19-10-8-17(21)9-11-19)23-14-18(24)13-22-12-16-6-4-3-5-7-16/h3-11,15,18,20,22-24H,12-14,21H2,1-2H3/t18-,20?/m1/s1
InChIKeyFFEULEQCIQXMSC-QSVWIEALSA-N
XLogP1.76
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(benzylamino)-2-hydroxypropyl]sulfamate
CID 171979162
1-[(4-methylsulfonylphenyl)methylamino]-3-phenylpropan-2-ol
CID 23060817
(2S)-1-(benzylamino)propan-2-ol
CID 964914
4-amino-1-(benzylamino)butan-2-ol
CID 112511959
benzyl N-[2-methyl-1-(4-methylphenyl)sulfonylpropyl]carbamate
CID 14949494
methyl (2S)-3-(benzylamino)-2-methylpropanoate
CID 7020995
2-(benzylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 60897047
N-[(2R)-3-(benzylamino)-2-hydroxypropyl]-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 39116226
(2S)-1-(benzylamino)-3-prop-2-enoxypropan-2-ol
CID 34178559
N-benzyl-2-methylpropan-1-amine;ethane
CID 142079167
2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol
CID 76673609
3-(benzylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
CID 21395618

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[1-(4-aminophenyl)sulfonyl-2-methylpropyl]amino]-3-(benzylamino)propan-2-ol?
The IUPAC name of (2R)-1-[[1-(4-aminophenyl)sulfonyl-2-methylpropyl]amino]-3-(benzylamino)propan-2-ol (CID 56995576) is (2R)-1-[[1-(4-aminophenyl)sulfonyl-2-methylpropyl]amino]-3-(benzylamino)propan-2-ol.
What is the SMILES notation for (2R)-1-[[1-(4-aminophenyl)sulfonyl-2-methylpropyl]amino]-3-(benzylamino)propan-2-ol?
The canonical SMILES for (2R)-1-[[1-(4-aminophenyl)sulfonyl-2-methylpropyl]amino]-3-(benzylamino)propan-2-ol is CC(C)C(NC[C@H](O)CNCc1ccccc1)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of (2R)-1-[[1-(4-aminophenyl)sulfonyl-2-methylpropyl]amino]-3-(benzylamino)propan-2-ol?
The InChIKey is FFEULEQCIQXMSC-QSVWIEALSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-15(2)20(27(25,26)19-10-8-17(21)9-11-19)23-14-18(24)13-22-12-16-6-4-3-5-7-16/h3-11,15,18,20,22-24H,12-14,21H2,1-2H3/t18-,20?/m1/s1.
What are the key properties of (2R)-1-[[1-(4-aminophenyl)sulfonyl-2-methylpropyl]amino]-3-(benzylamino)propan-2-ol?
(2R)-1-[[1-(4-aminophenyl)sulfonyl-2-methylpropyl]amino]-3-(benzylamino)propan-2-ol has a molecular weight of 391.54 g/mol, XLogP of 1.76, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[1-(4-aminophenyl)sulfonyl-2-methylpropyl]amino]-3-(benzylamino)propan-2-ol is sourced from PubChem (CID 56995576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).