3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide

C20H29N3O3S — CID 174568827

IUPAC3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CC(O)CCc1ccccc1)S(=O)(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C20H29N3O3S/c1-15(2)13-23(14-17(24)9-8-16-6-4-3-5-7-16)27(25,26)18-10-11-19(21)20(22)12-18/h3-7,10-12,15,17,24H,8-9,13-14,21-22H2,1-2H3
InChIKeyFQYHKTQGDYPQJK-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.49
Rot. Bonds9

About 3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide

3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 174568827) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
PubChem CID174568827
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CC(O)CCc1ccccc1)S(=O)(=O)c1ccc(N)c(N)c1
InChIInChI=1S/C20H29N3O3S/c1-15(2)13-23(14-17(24)9-8-16-6-4-3-5-7-16)27(25,26)18-10-11-19(21)20(22)12-18/h3-7,10-12,15,17,24H,8-9,13-14,21-22H2,1-2H3
InChIKeyFQYHKTQGDYPQJK-UHFFFAOYSA-N
XLogP2.49
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.49
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

4-(hydroxymethyl)-N-[(2S)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 71231578
N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-4-pyridin-4-ylbenzenesulfonamide
CID 123646049
3-(aminomethyl)-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)-1-benzofuran-5-sulfonamide
CID 90760193
3,4-diamino-N-[3-(dibenzylamino)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 77171197
3-amino-N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-chloro-N-(2-methylpropyl)benzenesulfonamide
CID 66891192
2-amino-N-[(2R)-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)-1,3-benzothiazole-4-sulfonamide
CID 57268999
4-amino-N-[(3S)-3-amino-2-hydroxy-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 46780138
3-amino-N-(3-amino-2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide
CID 18731934
3-amino-4-methyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 43587375
4-amino-N-[(2R,3S)-2-hydroxy-3-(2-methylhydrazinyl)-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 172877336
N-[(2S,3S)-2-hydroxy-3-methyl-4-phenylbutyl]-N-(2-methylpropyl)benzenesulfonamide
CID 59054870
N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-3-hydroxy-N-(2-methylpropyl)benzenesulfonamide
CID 59132382

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide (CID 174568827) is 3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(CC(O)CCc1ccccc1)S(=O)(=O)c1ccc(N)c(N)c1.
What is the InChIKey of 3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is FQYHKTQGDYPQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-15(2)13-23(14-17(24)9-8-16-6-4-3-5-7-16)27(25,26)18-10-11-19(21)20(22)12-18/h3-7,10-12,15,17,24H,8-9,13-14,21-22H2,1-2H3.
What are the key properties of 3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide?
3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 391.54 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-N-(2-hydroxy-4-phenylbutyl)-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 174568827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).