4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide

C11H19N3O2S — CID 82899814

IUPAC4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide
SMILESCCC(C)Nc1cc(S(=O)(=O)NC)ccc1N
InChIInChI=1S/C11H19N3O2S/c1-4-8(2)14-11-7-9(5-6-10(11)12)17(15,16)13-3/h5-8,13-14H,4,12H2,1-3H3
InChIKeyOXVULYCSCYDOEU-UHFFFAOYSA-N
MW257.36 g/mol
LogP1.39
Rot. Bonds5

About 4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide

4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide (PubChem CID 82899814) has the molecular formula C11H19N3O2S and a molecular weight of 257.36 g/mol. Its IUPAC name is 4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide
PubChem CID82899814
Molecular FormulaC11H19N3O2S
Molecular Weight257.36 g/mol
Exact Mass257.12
IUPAC Name4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide
SMILESCCC(C)Nc1cc(S(=O)(=O)NC)ccc1N
InChIInChI=1S/C11H19N3O2S/c1-4-8(2)14-11-7-9(5-6-10(11)12)17(15,16)13-3/h5-8,13-14H,4,12H2,1-3H3
InChIKeyOXVULYCSCYDOEU-UHFFFAOYSA-N
XLogP1.39
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.39
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-3-[(2S)-butan-2-yl]-N-methylbenzenesulfonamide
CID 163446089
4-amino-N-methyl-3-(octan-4-ylamino)benzenesulfonamide
CID 106022586
3-amino-N-methyl-4-(6-methylheptan-2-ylamino)benzenesulfonamide
CID 61469173
4-amino-3-(1-cyclohexylethylamino)-N-methylbenzenesulfonamide
CID 82900358
4-amino-N-ethyl-3-(hexan-2-ylamino)benzenesulfonamide
CID 82900349
4-amino-3-(2-ethylhexylamino)-N-methylbenzenesulfonamide
CID 107819850
4-amino-N-ethyl-3-(5-hydroxypentan-2-ylamino)benzenesulfonamide
CID 82901521
4-amino-3-(1-cyclopropylpropan-2-ylamino)-N-ethylbenzenesulfonamide
CID 82900800
4-amino-3-(4-methylpentan-2-ylamino)benzenesulfonamide
CID 82907687
4-amino-3-(4-ethylanilino)-N-methylbenzenesulfonamide
CID 82899653
3-[2-amino-5-(methylsulfamoyl)anilino]-2-hydroxypropanamide
CID 106166710
4-amino-3-(1-ethoxypropan-2-ylamino)benzenesulfonamide
CID 82908006

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide (CID 82899814) is 4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide is CCC(C)Nc1cc(S(=O)(=O)NC)ccc1N.
What is the InChIKey of 4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide?
The InChIKey is OXVULYCSCYDOEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2S/c1-4-8(2)14-11-7-9(5-6-10(11)12)17(15,16)13-3/h5-8,13-14H,4,12H2,1-3H3.
What are the key properties of 4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide?
4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide has a molecular weight of 257.36 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(butan-2-ylamino)-N-methylbenzenesulfonamide is sourced from PubChem (CID 82899814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).