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

C12H21N3O2S — CID 114174106

IUPAC4-amino-3-(3-methylpentan-3-ylamino)benzenesulfonamide
SMILESCCC(C)(CC)Nc1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C12H21N3O2S/c1-4-12(3,5-2)15-11-8-9(18(14,16)17)6-7-10(11)13/h6-8,15H,4-5,13H2,1-3H3,(H2,14,16,17)
InChIKeyATNRZCASHROQLK-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.91
Rot. Bonds5

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

4-amino-3-(3-methylpentan-3-ylamino)benzenesulfonamide (PubChem CID 114174106) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-amino-3-(3-methylpentan-3-ylamino)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(3-methylpentan-3-ylamino)benzenesulfonamide
PubChem CID114174106
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name4-amino-3-(3-methylpentan-3-ylamino)benzenesulfonamide
SMILESCCC(C)(CC)Nc1cc(S(N)(=O)=O)ccc1N
InChIInChI=1S/C12H21N3O2S/c1-4-12(3,5-2)15-11-8-9(18(14,16)17)6-7-10(11)13/h6-8,15H,4-5,13H2,1-3H3,(H2,14,16,17)
InChIKeyATNRZCASHROQLK-UHFFFAOYSA-N
XLogP1.91
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 ≤ 51.91
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

4-amino-N-ethyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
CID 106328090
3-amino-4-(2-methylbutan-2-ylamino)benzenesulfonamide
CID 43153449
4-amino-3-[(4-ethylphenyl)methylamino]benzenesulfonamide
CID 106899228
4-amino-3-[(2-ethylphenyl)methylamino]benzenesulfonamide
CID 82899590
4-amino-3-(2-cyclopropylethylamino)benzenesulfonamide
CID 82898306
4-amino-3-[2-(dimethylamino)ethylamino]benzenesulfonamide
CID 82907605
5-amino-2-methyl-3-(3-methylpentan-3-ylamino)benzenesulfonamide
CID 106328139
4-amino-3-(3-ethylpentan-3-ylamino)-N,N-dimethylbenzenesulfonamide
CID 82902002
4-amino-3-[(3-ethyl-2-hydroxypentyl)amino]benzenesulfonamide
CID 106284247
4-amino-3-(2-butoxyethylamino)benzenesulfonamide
CID 82908082
3-amino-4-[(2-ethyl-2-hydroxybutyl)amino]benzenesulfonamide
CID 65102697
tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate
CID 104932877

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(3-methylpentan-3-ylamino)benzenesulfonamide?
The IUPAC name of 4-amino-3-(3-methylpentan-3-ylamino)benzenesulfonamide (CID 114174106) is 4-amino-3-(3-methylpentan-3-ylamino)benzenesulfonamide.
What is the SMILES notation for 4-amino-3-(3-methylpentan-3-ylamino)benzenesulfonamide?
The canonical SMILES for 4-amino-3-(3-methylpentan-3-ylamino)benzenesulfonamide is CCC(C)(CC)Nc1cc(S(N)(=O)=O)ccc1N.
What is the InChIKey of 4-amino-3-(3-methylpentan-3-ylamino)benzenesulfonamide?
The InChIKey is ATNRZCASHROQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-4-12(3,5-2)15-11-8-9(18(14,16)17)6-7-10(11)13/h6-8,15H,4-5,13H2,1-3H3,(H2,14,16,17).
What are the key properties of 4-amino-3-(3-methylpentan-3-ylamino)benzenesulfonamide?
4-amino-3-(3-methylpentan-3-ylamino)benzenesulfonamide has a molecular weight of 271.39 g/mol, XLogP of 1.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(3-methylpentan-3-ylamino)benzenesulfonamide is sourced from PubChem (CID 114174106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).