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

C12H21N3O2S — CID 82907687

IUPAC4-amino-3-(4-methylpentan-2-ylamino)benzenesulfonamide
SMILESCC(C)CC(C)Nc1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C12H21N3O2S/c1-8(2)6-9(3)15-12-7-10(18(14,16)17)4-5-11(12)13/h4-5,7-9,15H,6,13H2,1-3H3,(H2,14,16,17)
InChIKeyJNJUESGOTHHRMV-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.76
Rot. Bonds5

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

4-amino-3-(4-methylpentan-2-ylamino)benzenesulfonamide (PubChem CID 82907687) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-amino-3-(4-methylpentan-2-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(4-methylpentan-2-ylamino)benzenesulfonamide
PubChem CID82907687
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name4-amino-3-(4-methylpentan-2-ylamino)benzenesulfonamide
SMILESCC(C)CC(C)Nc1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C12H21N3O2S/c1-8(2)6-9(3)15-12-7-10(18(14,16)17)4-5-11(12)13/h4-5,7-9,15H,6,13H2,1-3H3,(H2,14,16,17)
InChIKeyJNJUESGOTHHRMV-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-(4-methylpentan-2-ylamino)benzenesulfonamide
CID 43372059
4-amino-3-(1-ethoxypropan-2-ylamino)benzenesulfonamide
CID 82908006
4-amino-3-(1-cyclopropylpropan-2-ylamino)benzenesulfonamide
CID 82899019
4-amino-3-(5-hydroxypentan-2-ylamino)benzenesulfonamide
CID 82898873
4-amino-3-[1-(furan-2-yl)propan-2-ylamino]benzenesulfonamide
CID 82907696
4-amino-3-(1-morpholin-4-ylpropan-2-ylamino)benzenesulfonamide
CID 82900216
4-bromo-2-N-(4-methylpentan-2-yl)benzene-1,2-diamine
CID 65343468
4-amino-3-[(1-methoxy-3-methylbutan-2-yl)amino]benzenesulfonamide
CID 82898469
2-(2-amino-5-sulfamoylanilino)-N-methylpropanamide
CID 82907013
2-(2-amino-5-sulfamoylanilino)-N-ethylpropanamide
CID 82907245
3-amino-4-(propan-2-ylamino)benzenesulfonamide
CID 43153415
4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide
CID 82899814

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-methylpentan-2-ylamino)benzenesulfonamide?
The IUPAC name of 4-amino-3-(4-methylpentan-2-ylamino)benzenesulfonamide (CID 82907687) is 4-amino-3-(4-methylpentan-2-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-(4-methylpentan-2-ylamino)benzenesulfonamide?
The canonical SMILES for 4-amino-3-(4-methylpentan-2-ylamino)benzenesulfonamide is CC(C)CC(C)Nc1cc(S(N)(=O)=O)ccc1N.
What is the InChIKey of 4-amino-3-(4-methylpentan-2-ylamino)benzenesulfonamide?
The InChIKey is JNJUESGOTHHRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-8(2)6-9(3)15-12-7-10(18(14,16)17)4-5-11(12)13/h4-5,7-9,15H,6,13H2,1-3H3,(H2,14,16,17).
What are the key properties of 4-amino-3-(4-methylpentan-2-ylamino)benzenesulfonamide?
4-amino-3-(4-methylpentan-2-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 4-amino-3-(4-methylpentan-2-ylamino)benzenesulfonamide is sourced from PubChem (CID 82907687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).