4-(4-aminobutylamino)-N-propan-2-ylbenzenesulfonamide

C13H23N3O2S — CID 60895600

IUPAC4-(4-aminobutylamino)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(NCCCCN)cc1
InChIInChI=1S/C13H23N3O2S/c1-11(2)16-19(17,18)13-7-5-12(6-8-13)15-10-4-3-9-14/h5-8,11,15-16H,3-4,9-10,14H2,1-2H3
InChIKeyIERJWZROTZKNCC-UHFFFAOYSA-N
MW285.41 g/mol
LogP1.52
Rot. Bonds8

About 4-(4-aminobutylamino)-N-propan-2-ylbenzenesulfonamide

4-(4-aminobutylamino)-N-propan-2-ylbenzenesulfonamide (PubChem CID 60895600) has the molecular formula C13H23N3O2S and a molecular weight of 285.41 g/mol. Its IUPAC name is 4-(4-aminobutylamino)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-(4-aminobutylamino)-N-propan-2-ylbenzenesulfonamide
PubChem CID60895600
Molecular FormulaC13H23N3O2S
Molecular Weight285.41 g/mol
Exact Mass285.15
IUPAC Name4-(4-aminobutylamino)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)NS(=O)(=O)c1ccc(NCCCCN)cc1
InChIInChI=1S/C13H23N3O2S/c1-11(2)16-19(17,18)13-7-5-12(6-8-13)15-10-4-3-9-14/h5-8,11,15-16H,3-4,9-10,14H2,1-2H3
InChIKeyIERJWZROTZKNCC-UHFFFAOYSA-N
XLogP1.52
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxybutylamino)-N-propan-2-ylbenzenesulfonamide
CID 106842517
4-(butylamino)-N-propan-2-ylbenzenesulfonamide
CID 43383407
4-(6-aminohexylamino)-N-propylbenzenesulfonamide
CID 107844635
4-(2-aminopropylamino)-N-propan-2-ylbenzenesulfonamide
CID 63731923
4-(but-3-enylamino)-N-propan-2-ylbenzenesulfonamide
CID 115644267
N-[4-(5-aminopentylamino)phenyl]benzenesulfonamide
CID 59230924
4-(1-aminopropan-2-ylamino)-N-propan-2-ylbenzenesulfonamide
CID 63732783
4-[(1-amino-4-methylpentan-2-yl)amino]-N-propan-2-ylbenzenesulfonamide
CID 63761398
4-(3-aminopropylamino)benzenesulfonamide
CID 43453740
4-[(2-amino-4-methylpentyl)amino]-N-propan-2-ylbenzenesulfonamide
CID 107159243
N'-(4-propan-2-ylphenyl)hexane-1,6-diamine
CID 83952205
4-(ethylsulfonylamino)-N-propan-2-ylbenzenesulfonamide
CID 60656130

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobutylamino)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 4-(4-aminobutylamino)-N-propan-2-ylbenzenesulfonamide (CID 60895600) is 4-(4-aminobutylamino)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-(4-aminobutylamino)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-(4-aminobutylamino)-N-propan-2-ylbenzenesulfonamide is CC(C)NS(=O)(=O)c1ccc(NCCCCN)cc1.
What is the InChIKey of 4-(4-aminobutylamino)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is IERJWZROTZKNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2S/c1-11(2)16-19(17,18)13-7-5-12(6-8-13)15-10-4-3-9-14/h5-8,11,15-16H,3-4,9-10,14H2,1-2H3.
What are the key properties of 4-(4-aminobutylamino)-N-propan-2-ylbenzenesulfonamide?
4-(4-aminobutylamino)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 285.41 g/mol, XLogP of 1.52, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutylamino)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 60895600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).