N-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine

C25H34N2O3S — CID 101262200

IUPACN-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine
SMILESC=CC(C(C)C)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccc(OC)cc1)[C@H](C)C=C
InChIInChI=1S/C25H34N2O3S/c1-7-21(5)26(18-23-14-16-24(30-6)17-15-23)31(28,29)27(25(8-2)20(3)4)19-22-12-10-9-11-13-22/h7-17,20-21,25H,1-2,18-19H2,3-6H3/t21-,25?/m1/s1
InChIKeyJNHNOQWDDZBIAK-JGKWMGOWSA-N
MW442.63 g/mol
LogP5.03
Rot. Bonds12

About N-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine

N-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine (PubChem CID 101262200) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is N-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine.

Molecular Properties

Compound NameN-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine
PubChem CID101262200
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC NameN-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine
SMILESC=CC(C(C)C)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccc(OC)cc1)[C@H](C)C=C
InChIInChI=1S/C25H34N2O3S/c1-7-21(5)26(18-23-14-16-24(30-6)17-15-23)31(28,29)27(25(8-2)20(3)4)19-22-12-10-9-11-13-22/h7-17,20-21,25H,1-2,18-19H2,3-6H3/t21-,25?/m1/s1
InChIKeyJNHNOQWDDZBIAK-JGKWMGOWSA-N
XLogP5.03
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.63
LogP ≤ 55.03
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-benzyl-N-(1-cyclopropylethyl)-4-methoxybenzenesulfonamide
CID 4825022
(2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine
CID 162473194
(2S)-N,N-dibenzyl-1-(4-methoxyphenyl)imino-3-methylbutan-2-amine
CID 101154683
(2S)-N,N-bis[(4-methoxyphenyl)methyl]pent-4-ene-2-sulfonamide
CID 118903716
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-4-methylpentanoic acid
CID 22907064
N-benzyl-N-(1-hydroxy-4-methylpentan-2-yl)-4-methoxybenzenesulfonamide
CID 22711666
(2R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxypropanamide
CID 10594938
anisole;methyl 4-[[(1-amino-3-methyl-1-oxobutan-2-yl)-prop-2-enylsulfonylamino]methyl]benzoate
CID 175237743
N-[(2R)-but-3-en-2-yl]-N-(4-methoxyphenyl)benzamide
CID 12035937
4-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 99973102
4-hydroxy-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 125116690

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine?
The IUPAC name of N-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine (CID 101262200) is N-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine.
What is the SMILES notation for N-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine?
The canonical SMILES for N-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine is C=CC(C(C)C)N(Cc1ccccc1)S(=O)(=O)N(Cc1ccc(OC)cc1)[C@H](C)C=C.
What is the InChIKey of N-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine?
The InChIKey is JNHNOQWDDZBIAK-JGKWMGOWSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-7-21(5)26(18-23-14-16-24(30-6)17-15-23)31(28,29)27(25(8-2)20(3)4)19-22-12-10-9-11-13-22/h7-17,20-21,25H,1-2,18-19H2,3-6H3/t21-,25?/m1/s1.
What are the key properties of N-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine?
N-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine has a molecular weight of 442.63 g/mol, XLogP of 5.03, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[(2R)-but-3-en-2-yl]-[(4-methoxyphenyl)methyl]sulfamoyl]-4-methylpent-1-en-3-amine is sourced from PubChem (CID 101262200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).