N-[3-(N-butyl-4-hydroxy-3-methylsulfonylanilino)propyl]methanesulfonamide

C15H26N2O5S2 — CID 22095937

IUPACN-[3-(N-butyl-4-hydroxy-3-methylsulfonylanilino)propyl]methanesulfonamide
SMILESCCCCN(CCCNS(C)(=O)=O)c1ccc(O)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H26N2O5S2/c1-4-5-10-17(11-6-9-16-24(3,21)22)13-7-8-14(18)15(12-13)23(2,19)20/h7-8,12,16,18H,4-6,9-11H2,1-3H3
InChIKeyDOCFHNOFFUZVRQ-UHFFFAOYSA-N
MW378.52 g/mol
LogP1.34
Rot. Bonds10

About N-[3-(N-butyl-4-hydroxy-3-methylsulfonylanilino)propyl]methanesulfonamide

N-[3-(N-butyl-4-hydroxy-3-methylsulfonylanilino)propyl]methanesulfonamide (PubChem CID 22095937) has the molecular formula C15H26N2O5S2 and a molecular weight of 378.52 g/mol. Its IUPAC name is N-[3-(N-butyl-4-hydroxy-3-methylsulfonylanilino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(N-butyl-4-hydroxy-3-methylsulfonylanilino)propyl]methanesulfonamide
PubChem CID22095937
Molecular FormulaC15H26N2O5S2
Molecular Weight378.52 g/mol
Exact Mass378.13
IUPAC NameN-[3-(N-butyl-4-hydroxy-3-methylsulfonylanilino)propyl]methanesulfonamide
SMILESCCCCN(CCCNS(C)(=O)=O)c1ccc(O)c(S(C)(=O)=O)c1
InChIInChI=1S/C15H26N2O5S2/c1-4-5-10-17(11-6-9-16-24(3,21)22)13-7-8-14(18)15(12-13)23(2,19)20/h7-8,12,16,18H,4-6,9-11H2,1-3H3
InChIKeyDOCFHNOFFUZVRQ-UHFFFAOYSA-N
XLogP1.34
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-(N-butyl-4-hydroxy-3-methylsulfonylanilino)propyl]methanesulfonamide?
The IUPAC name of N-[3-(N-butyl-4-hydroxy-3-methylsulfonylanilino)propyl]methanesulfonamide (CID 22095937) is N-[3-(N-butyl-4-hydroxy-3-methylsulfonylanilino)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(N-butyl-4-hydroxy-3-methylsulfonylanilino)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(N-butyl-4-hydroxy-3-methylsulfonylanilino)propyl]methanesulfonamide is CCCCN(CCCNS(C)(=O)=O)c1ccc(O)c(S(C)(=O)=O)c1.
What is the InChIKey of N-[3-(N-butyl-4-hydroxy-3-methylsulfonylanilino)propyl]methanesulfonamide?
The InChIKey is DOCFHNOFFUZVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O5S2/c1-4-5-10-17(11-6-9-16-24(3,21)22)13-7-8-14(18)15(12-13)23(2,19)20/h7-8,12,16,18H,4-6,9-11H2,1-3H3.
What are the key properties of N-[3-(N-butyl-4-hydroxy-3-methylsulfonylanilino)propyl]methanesulfonamide?
N-[3-(N-butyl-4-hydroxy-3-methylsulfonylanilino)propyl]methanesulfonamide has a molecular weight of 378.52 g/mol, XLogP of 1.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(N-butyl-4-hydroxy-3-methylsulfonylanilino)propyl]methanesulfonamide is sourced from PubChem (CID 22095937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).