5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide

C14H25N3O3S — CID 106284357

IUPAC5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide
SMILESCCC(CC)C(O)CNc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C14H25N3O3S/c1-4-10(5-2)13(18)8-17-12-6-11(15)7-14(9(12)3)21(16,19)20/h6-7,10,13,17-18H,4-5,8,15H2,1-3H3,(H2,16,19,20)
InChIKeyJXRZHHVVVBKANK-UHFFFAOYSA-N
MW315.44 g/mol
LogP1.43
Rot. Bonds7

About 5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide

5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide (PubChem CID 106284357) has the molecular formula C14H25N3O3S and a molecular weight of 315.44 g/mol. Its IUPAC name is 5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide
PubChem CID106284357
Molecular FormulaC14H25N3O3S
Molecular Weight315.44 g/mol
Exact Mass315.16
IUPAC Name5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide
SMILESCCC(CC)C(O)CNc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C14H25N3O3S/c1-4-10(5-2)13(18)8-17-12-6-11(15)7-14(9(12)3)21(16,19)20/h6-7,10,13,17-18H,4-5,8,15H2,1-3H3,(H2,16,19,20)
InChIKeyJXRZHHVVVBKANK-UHFFFAOYSA-N
XLogP1.43
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-(2-hydroxypropylamino)-2-methylbenzenesulfonamide
CID 79896644
5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide
CID 79897192
2-amino-3-[(3-ethyl-2-hydroxypentyl)amino]benzenesulfonamide
CID 106284293
4-amino-3-[(3-ethyl-2-hydroxypentyl)amino]benzenesulfonamide
CID 106284247
5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide
CID 103460220
4-[(3-ethyl-2-hydroxypentyl)amino]-3-fluorobenzenesulfonamide
CID 106287531
5-amino-2-methyl-3-(2-methylsulfonylethylamino)benzenesulfonamide
CID 79896211
5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
CID 106328139
3-(5-amino-2-methyl-3-sulfamoylanilino)-N-methylpropanamide
CID 79896218
3-(5-amino-2-methyl-3-sulfamoylanilino)-N-propylpropanamide
CID 79900685
5-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-methylbenzenesulfonamide
CID 115358015
4-amino-N-(3-ethyl-2-hydroxypentyl)-2,6-dimethylbenzenesulfonamide
CID 106284209

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide (CID 106284357) is 5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide is CCC(CC)C(O)CNc1cc(N)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide?
The InChIKey is JXRZHHVVVBKANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O3S/c1-4-10(5-2)13(18)8-17-12-6-11(15)7-14(9(12)3)21(16,19)20/h6-7,10,13,17-18H,4-5,8,15H2,1-3H3,(H2,16,19,20).
What are the key properties of 5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide?
5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide has a molecular weight of 315.44 g/mol, XLogP of 1.43, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide is sourced from PubChem (CID 106284357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).