5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide

C14H25N3O2S — CID 79897192

IUPAC5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide
SMILESCCC(CC)C(C)Nc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C14H25N3O2S/c1-5-11(6-2)10(4)17-13-7-12(15)8-14(9(13)3)20(16,18)19/h7-8,10-11,17H,5-6,15H2,1-4H3,(H2,16,18,19)
InChIKeyZCSBTDQQEUFHHN-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.46
Rot. Bonds6

About 5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide

5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide (PubChem CID 79897192) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide
PubChem CID79897192
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide
SMILESCCC(CC)C(C)Nc1cc(N)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C14H25N3O2S/c1-5-11(6-2)10(4)17-13-7-12(15)8-14(9(13)3)20(16,18)19/h7-8,10-11,17H,5-6,15H2,1-4H3,(H2,16,18,19)
InChIKeyZCSBTDQQEUFHHN-UHFFFAOYSA-N
XLogP2.46
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-[(3-ethyl-2-hydroxypentyl)amino]-2-methylbenzenesulfonamide
CID 106284357
5-amino-3-(2-hydroxypropylamino)-2-methylbenzenesulfonamide
CID 79896644
5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
CID 106328139
5-amino-3-(2,2-dimethylbutylamino)-2-methylbenzenesulfonamide
CID 103460220
5-amino-3-[1-(furan-2-yl)ethylamino]-2-methylbenzenesulfonamide
CID 79895953
5-amino-2-methyl-3-(2-methylsulfonylethylamino)benzenesulfonamide
CID 79896211
5-amino-2-methyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
CID 79900697
5-amino-3-(4-ethylanilino)-2-methylbenzenesulfonamide
CID 79899521
5-amino-3-(2-ethylanilino)-2-methylbenzenesulfonamide
CID 79899523
5-amino-3-[(1-ethylpyrrolidin-2-yl)methylamino]-2-methylbenzenesulfonamide
CID 79899490
2-amino-N-(3-ethylpentan-2-yl)-4,5-dimethylbenzenesulfonamide
CID 63842393
5-amino-3-(3-ethoxypropylamino)-2-methylbenzenesulfonamide
CID 79897340

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide (CID 79897192) is 5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide is CCC(CC)C(C)Nc1cc(N)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide?
The InChIKey is ZCSBTDQQEUFHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-5-11(6-2)10(4)17-13-7-12(15)8-14(9(13)3)20(16,18)19/h7-8,10-11,17H,5-6,15H2,1-4H3,(H2,16,18,19).
What are the key properties of 5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide?
5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide has a molecular weight of 299.44 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(3-ethylpentan-2-ylamino)-2-methylbenzenesulfonamide is sourced from PubChem (CID 79897192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).