3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide

C12H21N3O2S — CID 54954455

IUPAC3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide
SMILESCCC(Nc1ccc(S(N)(=O)=O)cc1N)C(C)C
InChIInChI=1S/C12H21N3O2S/c1-4-11(8(2)3)15-12-6-5-9(7-10(12)13)18(14,16)17/h5-8,11,15H,4,13H2,1-3H3,(H2,14,16,17)
InChIKeyNWSOCZXOWQJICN-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.76
Rot. Bonds5

About 3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide

3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide (PubChem CID 54954455) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide
PubChem CID54954455
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide
SMILESCCC(Nc1ccc(S(N)(=O)=O)cc1N)C(C)C
InChIInChI=1S/C12H21N3O2S/c1-4-11(8(2)3)15-12-6-5-9(7-10(12)13)18(14,16)17/h5-8,11,15H,4,13H2,1-3H3,(H2,14,16,17)
InChIKeyNWSOCZXOWQJICN-UHFFFAOYSA-N
XLogP1.76
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.76
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

3-amino-4-(propan-2-ylamino)benzenesulfonamide
CID 43153415
3-amino-4-(4-methylpentan-2-ylamino)benzenesulfonamide
CID 43372059
3-amino-4-(2,3-dimethylbutylamino)benzenesulfonamide
CID 64568212
4-amino-3-[(1-methoxy-3-methylbutan-2-yl)amino]benzenesulfonamide
CID 82898469
3-amino-4-(1-cyclohexylpropylamino)benzenesulfonamide
CID 62407684
3-amino-4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]benzenesulfonamide
CID 106154972
2-N-(2-methylpentan-3-yl)benzene-1,2-diamine
CID 61469461
3-amino-4-(2-methylbutan-2-ylamino)benzenesulfonamide
CID 43153449
4-amino-3-(4-methylpentan-2-ylamino)benzenesulfonamide
CID 82907687
3-amino-4-(1-imidazol-1-ylpropan-2-ylamino)benzenesulfonamide
CID 61479680
4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
CID 64630594
3-amino-4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzenesulfonamide
CID 62119547

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide?
The IUPAC name of 3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide (CID 54954455) is 3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide?
The canonical SMILES for 3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide is CCC(Nc1ccc(S(N)(=O)=O)cc1N)C(C)C.
What is the InChIKey of 3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide?
The InChIKey is NWSOCZXOWQJICN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-11(8(2)3)15-12-6-5-9(7-10(12)13)18(14,16)17/h5-8,11,15H,4,13H2,1-3H3,(H2,14,16,17).
What are the key properties of 3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide?
3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide has a molecular weight of 271.39 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2-methylpentan-3-ylamino)benzenesulfonamide is sourced from PubChem (CID 54954455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).