N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide

C20H36N2O3S — CID 24848689

IUPACN-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
SMILESCCCCCCCN(CC)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3/t20-/m0/s1
InChIKeyALOBUEHUHMBRLE-FQEVSTJZSA-N
MW384.59 g/mol
LogP4.16
Rot. Bonds14

About N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide

N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide (PubChem CID 24848689) has the molecular formula C20H36N2O3S and a molecular weight of 384.59 g/mol. Its IUPAC name is N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
PubChem CID24848689
Molecular FormulaC20H36N2O3S
Molecular Weight384.59 g/mol
Exact Mass384.24
IUPAC NameN-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
SMILESCCCCCCCN(CC)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3/t20-/m0/s1
InChIKeyALOBUEHUHMBRLE-FQEVSTJZSA-N
XLogP4.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide (CID 24848689) is N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide is CCCCCCCN(CC)CCC[C@H](O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide?
The InChIKey is ALOBUEHUHMBRLE-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H36N2O3S/c1-4-6-7-8-9-16-22(5-2)17-10-11-20(23)18-12-14-19(15-13-18)21-26(3,24)25/h12-15,20-21,23H,4-11,16-17H2,1-3H3/t20-/m0/s1.
What are the key properties of N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide?
N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide has a molecular weight of 384.59 g/mol, XLogP of 4.16, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1S)-4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide is sourced from PubChem (CID 24848689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).