N-benzyl-N-[(1E,3Z)-3,4-dibutyl-5-hydroxytrideca-1,3-dienyl]-4-methylbenzenesulfonamide

C35H53NO3S — CID 102177718

IUPACN-benzyl-N-[(1E,3Z)-3,4-dibutyl-5-hydroxytrideca-1,3-dienyl]-4-methylbenzenesulfonamide
SMILESCCCCCCCCC(O)/C(CCCC)=C(\C=C\N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)CCCC
InChIInChI=1S/C35H53NO3S/c1-5-8-11-12-13-17-22-35(37)34(21-10-7-3)32(20-9-6-2)27-28-36(29-31-18-15-14-16-19-31)40(38,39)33-25-23-30(4)24-26-33/h14-16,18-19,23-28,35,37H,5-13,17,20-22,29H2,1-4H3/b28-27+,34-32-
InChIKeyMQFOKZWIXSFMRN-UUYGHQBZSA-N
MW567.88 g/mol
LogP9.49
Rot. Bonds20

About N-benzyl-N-[(1E,3Z)-3,4-dibutyl-5-hydroxytrideca-1,3-dienyl]-4-methylbenzenesulfonamide

N-benzyl-N-[(1E,3Z)-3,4-dibutyl-5-hydroxytrideca-1,3-dienyl]-4-methylbenzenesulfonamide (PubChem CID 102177718) has the molecular formula C35H53NO3S and a molecular weight of 567.88 g/mol. Its IUPAC name is N-benzyl-N-[(1E,3Z)-3,4-dibutyl-5-hydroxytrideca-1,3-dienyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[(1E,3Z)-3,4-dibutyl-5-hydroxytrideca-1,3-dienyl]-4-methylbenzenesulfonamide
PubChem CID102177718
Molecular FormulaC35H53NO3S
Molecular Weight567.88 g/mol
Exact Mass567.37
IUPAC NameN-benzyl-N-[(1E,3Z)-3,4-dibutyl-5-hydroxytrideca-1,3-dienyl]-4-methylbenzenesulfonamide
SMILESCCCCCCCCC(O)/C(CCCC)=C(\C=C\N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)CCCC
InChIInChI=1S/C35H53NO3S/c1-5-8-11-12-13-17-22-35(37)34(21-10-7-3)32(20-9-6-2)27-28-36(29-31-18-15-14-16-19-31)40(38,39)33-25-23-30(4)24-26-33/h14-16,18-19,23-28,35,37H,5-13,17,20-22,29H2,1-4H3/b28-27+,34-32-
InChIKeyMQFOKZWIXSFMRN-UUYGHQBZSA-N
XLogP9.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.88
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-methyl-N-[(E)-2-tributylstannylethenyl]benzenesulfonamide
CID 177483616
N-benzyl-4-methyl-N-[(E)-5-phenylundec-4-en-4-yl]benzenesulfonamide
CID 134922780
N-benzyl-4-methyl-N-(1-phenylprop-2-enyl)benzenesulfonamide
CID 72966793
N-benzyl-N-[(1Z)-2-chlorobuta-1,3-dienyl]-4-methylbenzenesulfonamide
CID 134875223
[(2R)-1-phenyloctan-2-yl] 4-methylbenzenesulfonate
CID 102412656
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
ethyl (Z)-7-[benzyl-(4-methylphenyl)sulfonylamino]-6-phenylsulfanylhept-6-enoate
CID 25198339
N-[(2S)-2-hydroxyoctyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]-4-methylbenzenesulfonamide
CID 101366737
N-benzyl-4-methyl-N-pent-1-en-3-ylbenzenesulfonamide
CID 23726775
N,4-dimethyl-N-(2-methyl-1-phenyloctyl)benzenesulfonamide
CID 102421341
1-hydroxydecyl 4-methylbenzenesulfonate
CID 22601185
(E)-1-bromo-2-(4-methylphenyl)sulfonyldec-2-en-4-ol
CID 10739068

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(1E,3Z)-3,4-dibutyl-5-hydroxytrideca-1,3-dienyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-benzyl-N-[(1E,3Z)-3,4-dibutyl-5-hydroxytrideca-1,3-dienyl]-4-methylbenzenesulfonamide (CID 102177718) is N-benzyl-N-[(1E,3Z)-3,4-dibutyl-5-hydroxytrideca-1,3-dienyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[(1E,3Z)-3,4-dibutyl-5-hydroxytrideca-1,3-dienyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[(1E,3Z)-3,4-dibutyl-5-hydroxytrideca-1,3-dienyl]-4-methylbenzenesulfonamide is CCCCCCCCC(O)/C(CCCC)=C(\C=C\N(Cc1ccccc1)S(=O)(=O)c1ccc(C)cc1)CCCC.
What is the InChIKey of N-benzyl-N-[(1E,3Z)-3,4-dibutyl-5-hydroxytrideca-1,3-dienyl]-4-methylbenzenesulfonamide?
The InChIKey is MQFOKZWIXSFMRN-UUYGHQBZSA-N. The full InChI is InChI=1S/C35H53NO3S/c1-5-8-11-12-13-17-22-35(37)34(21-10-7-3)32(20-9-6-2)27-28-36(29-31-18-15-14-16-19-31)40(38,39)33-25-23-30(4)24-26-33/h14-16,18-19,23-28,35,37H,5-13,17,20-22,29H2,1-4H3/b28-27+,34-32-.
What are the key properties of N-benzyl-N-[(1E,3Z)-3,4-dibutyl-5-hydroxytrideca-1,3-dienyl]-4-methylbenzenesulfonamide?
N-benzyl-N-[(1E,3Z)-3,4-dibutyl-5-hydroxytrideca-1,3-dienyl]-4-methylbenzenesulfonamide has a molecular weight of 567.88 g/mol, XLogP of 9.49, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(1E,3Z)-3,4-dibutyl-5-hydroxytrideca-1,3-dienyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 102177718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).