N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfinamide

C24H33NO3S — CID 137398696

IUPACN,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfinamide
SMILESC=CCC(C)C(CC)S(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C24H33NO3S/c1-6-8-19(3)24(7-2)29(26)25(17-20-9-13-22(27-4)14-10-20)18-21-11-15-23(28-5)16-12-21/h6,9-16,19,24H,1,7-8,17-18H2,2-5H3
InChIKeyNBUJEGFIZRAYIH-UHFFFAOYSA-N
MW415.60 g/mol
LogP5.36
Rot. Bonds12

About N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfinamide

N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfinamide (PubChem CID 137398696) has the molecular formula C24H33NO3S and a molecular weight of 415.60 g/mol. Its IUPAC name is N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfinamide.

Molecular Properties

Compound NameN,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfinamide
PubChem CID137398696
Molecular FormulaC24H33NO3S
Molecular Weight415.60 g/mol
Exact Mass415.22
IUPAC NameN,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfinamide
SMILESC=CCC(C)C(CC)S(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C24H33NO3S/c1-6-8-19(3)24(7-2)29(26)25(17-20-9-13-22(27-4)14-10-20)18-21-11-15-23(28-5)16-12-21/h6,9-16,19,24H,1,7-8,17-18H2,2-5H3
InChIKeyNBUJEGFIZRAYIH-UHFFFAOYSA-N
XLogP5.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.60
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfinamide
CID 137398530
(1R,2R)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118910363
(2S)-N,N-bis[(4-methoxyphenyl)methyl]pent-4-ene-2-sulfonamide
CID 118903716
(2R,3S)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide
CID 118903556
(2R,3R)-1-cyclopropyl-N,N-bis[(4-methoxyphenyl)methyl]-3-methylhex-5-ene-2-sulfonamide
CID 118903663
(3R,4S)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfonamide;(3S,4S)-1-hydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfonamide
CID 158176703
(2S)-1-cyclobutyl-N,N-bis[(4-methoxyphenyl)methyl]-2-methylpent-4-ene-1-sulfonamide
CID 118929228
(4S,5S)-9,9-dihydroxy-N,N-bis[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide
CID 166665248
N-[(4-methoxyphenyl)methyl]-N-prop-2-enylpentan-2-amine
CID 138519029
propan-2-yl (3S,4R)-3-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylhept-6-enoate
CID 130367530
(2S)-N-[(4-methoxyphenyl)methyl]pent-4-en-2-amine
CID 130367202
9-(4-methoxyphenyl)-8-[(4-methoxyphenyl)methyl]-4-methylnon-1-ene-5-sulfonamide
CID 172862404

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfinamide?
The IUPAC name of N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfinamide (CID 137398696) is N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfinamide.
What is the SMILES notation for N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfinamide?
The canonical SMILES for N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfinamide is C=CCC(C)C(CC)S(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.
What is the InChIKey of N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfinamide?
The InChIKey is NBUJEGFIZRAYIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO3S/c1-6-8-19(3)24(7-2)29(26)25(17-20-9-13-22(27-4)14-10-20)18-21-11-15-23(28-5)16-12-21/h6,9-16,19,24H,1,7-8,17-18H2,2-5H3.
What are the key properties of N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfinamide?
N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfinamide has a molecular weight of 415.60 g/mol, XLogP of 5.36, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4-methoxyphenyl)methyl]-4-methylhept-6-ene-3-sulfinamide is sourced from PubChem (CID 137398696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).