(2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine

C25H34N2O5S — CID 162473194

IUPAC(2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine
SMILESC=C[C@H](C)N(CC1CCCO1)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C25H34N2O5S/c1-5-20(2)27(19-25-7-6-16-32-25)33(28,29)26(17-21-8-12-23(30-3)13-9-21)18-22-10-14-24(31-4)15-11-22/h5,8-15,20,25H,1,6-7,16-19H2,2-4H3/t20-,25?/m0/s1
InChIKeyVJVZKYFVKYNJOT-JINQPTGOSA-N
MW474.62 g/mol
LogP4.01
Rot. Bonds12

About (2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine

(2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine (PubChem CID 162473194) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is (2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine.

Molecular Properties

Compound Name(2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine
PubChem CID162473194
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name(2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine
SMILESC=C[C@H](C)N(CC1CCCO1)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1
InChIInChI=1S/C25H34N2O5S/c1-5-20(2)27(19-25-7-6-16-32-25)33(28,29)26(17-21-8-12-23(30-3)13-9-21)18-22-10-14-24(31-4)15-11-22/h5,8-15,20,25H,1,6-7,16-19H2,2-4H3/t20-,25?/m0/s1
InChIKeyVJVZKYFVKYNJOT-JINQPTGOSA-N
XLogP4.01
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine?
The IUPAC name of (2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine (CID 162473194) is (2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine.
What is the SMILES notation for (2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine?
The canonical SMILES for (2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine is C=C[C@H](C)N(CC1CCCO1)S(=O)(=O)N(Cc1ccc(OC)cc1)Cc1ccc(OC)cc1.
What is the InChIKey of (2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine?
The InChIKey is VJVZKYFVKYNJOT-JINQPTGOSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-5-20(2)27(19-25-7-6-16-32-25)33(28,29)26(17-21-8-12-23(30-3)13-9-21)18-22-10-14-24(31-4)15-11-22/h5,8-15,20,25H,1,6-7,16-19H2,2-4H3/t20-,25?/m0/s1.
What are the key properties of (2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine?
(2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine has a molecular weight of 474.62 g/mol, XLogP of 4.01, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[bis[(4-methoxyphenyl)methyl]sulfamoyl]-N-(oxolan-2-ylmethyl)but-3-en-2-amine is sourced from PubChem (CID 162473194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).