4-amino-N-[(2R)-5-(methylamino)pentan-2-yl]-N-(2-methylpropyl)benzenesulfonamide

C16H29N3O2S — CID 59100717

IUPAC4-amino-N-[(2R)-5-(methylamino)pentan-2-yl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCNCCC[C@@H](C)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C16H29N3O2S/c1-13(2)12-19(14(3)6-5-11-18-4)22(20,21)16-9-7-15(17)8-10-16/h7-10,13-14,18H,5-6,11-12,17H2,1-4H3/t14-/m1/s1
InChIKeyZYFAEQLAJTVEEY-CQSZACIVSA-N
MW327.49 g/mol
LogP2.30
Rot. Bonds9

About 4-amino-N-[(2R)-5-(methylamino)pentan-2-yl]-N-(2-methylpropyl)benzenesulfonamide

4-amino-N-[(2R)-5-(methylamino)pentan-2-yl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 59100717) has the molecular formula C16H29N3O2S and a molecular weight of 327.49 g/mol. Its IUPAC name is 4-amino-N-[(2R)-5-(methylamino)pentan-2-yl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[(2R)-5-(methylamino)pentan-2-yl]-N-(2-methylpropyl)benzenesulfonamide
PubChem CID59100717
Molecular FormulaC16H29N3O2S
Molecular Weight327.49 g/mol
Exact Mass327.20
IUPAC Name4-amino-N-[(2R)-5-(methylamino)pentan-2-yl]-N-(2-methylpropyl)benzenesulfonamide
SMILESCNCCC[C@@H](C)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1
InChIInChI=1S/C16H29N3O2S/c1-13(2)12-19(14(3)6-5-11-18-4)22(20,21)16-9-7-15(17)8-10-16/h7-10,13-14,18H,5-6,11-12,17H2,1-4H3/t14-/m1/s1
InChIKeyZYFAEQLAJTVEEY-CQSZACIVSA-N
XLogP2.30
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.49
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(2R)-5-(methylamino)pentan-2-yl]-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-amino-N-[(2R)-5-(methylamino)pentan-2-yl]-N-(2-methylpropyl)benzenesulfonamide (CID 59100717) is 4-amino-N-[(2R)-5-(methylamino)pentan-2-yl]-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[(2R)-5-(methylamino)pentan-2-yl]-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-amino-N-[(2R)-5-(methylamino)pentan-2-yl]-N-(2-methylpropyl)benzenesulfonamide is CNCCC[C@@H](C)N(CC(C)C)S(=O)(=O)c1ccc(N)cc1.
What is the InChIKey of 4-amino-N-[(2R)-5-(methylamino)pentan-2-yl]-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is ZYFAEQLAJTVEEY-CQSZACIVSA-N. The full InChI is InChI=1S/C16H29N3O2S/c1-13(2)12-19(14(3)6-5-11-18-4)22(20,21)16-9-7-15(17)8-10-16/h7-10,13-14,18H,5-6,11-12,17H2,1-4H3/t14-/m1/s1.
What are the key properties of 4-amino-N-[(2R)-5-(methylamino)pentan-2-yl]-N-(2-methylpropyl)benzenesulfonamide?
4-amino-N-[(2R)-5-(methylamino)pentan-2-yl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 327.49 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(2R)-5-(methylamino)pentan-2-yl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 59100717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).