(1E,3E)-N-but-3-enyl-N-[(4-chlorophenyl)methyl]-4-phenylbuta-1,3-diene-1-sulfonamide

C21H22ClNO2S — CID 101130664

IUPAC(1E,3E)-N-but-3-enyl-N-[(4-chlorophenyl)methyl]-4-phenylbuta-1,3-diene-1-sulfonamide
SMILESC=CCCN(Cc1ccc(Cl)cc1)S(=O)(=O)/C=C/C=C/c1ccccc1
InChIInChI=1S/C21H22ClNO2S/c1-2-3-16-23(18-20-12-14-21(22)15-13-20)26(24,25)17-8-7-11-19-9-5-4-6-10-19/h2,4-15,17H,1,3,16,18H2/b11-7+,17-8+
InChIKeyCBWXCRBTVYGLTN-CUUDWAJESA-N
MW387.93 g/mol
LogP5.28
Rot. Bonds9

About (1E,3E)-N-but-3-enyl-N-[(4-chlorophenyl)methyl]-4-phenylbuta-1,3-diene-1-sulfonamide

(1E,3E)-N-but-3-enyl-N-[(4-chlorophenyl)methyl]-4-phenylbuta-1,3-diene-1-sulfonamide (PubChem CID 101130664) has the molecular formula C21H22ClNO2S and a molecular weight of 387.93 g/mol. Its IUPAC name is (1E,3E)-N-but-3-enyl-N-[(4-chlorophenyl)methyl]-4-phenylbuta-1,3-diene-1-sulfonamide.

Molecular Properties

Compound Name(1E,3E)-N-but-3-enyl-N-[(4-chlorophenyl)methyl]-4-phenylbuta-1,3-diene-1-sulfonamide
PubChem CID101130664
Molecular FormulaC21H22ClNO2S
Molecular Weight387.93 g/mol
Exact Mass387.11
IUPAC Name(1E,3E)-N-but-3-enyl-N-[(4-chlorophenyl)methyl]-4-phenylbuta-1,3-diene-1-sulfonamide
SMILESC=CCCN(Cc1ccc(Cl)cc1)S(=O)(=O)/C=C/C=C/c1ccccc1
InChIInChI=1S/C21H22ClNO2S/c1-2-3-16-23(18-20-12-14-21(22)15-13-20)26(24,25)17-8-7-11-19-9-5-4-6-10-19/h2,4-15,17H,1,3,16,18H2/b11-7+,17-8+
InChIKeyCBWXCRBTVYGLTN-CUUDWAJESA-N
XLogP5.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.93
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-N-but-3-enyl-N-[(4-chlorophenyl)methyl]-4-phenylbuta-1,3-diene-1-sulfonamide?
The IUPAC name of (1E,3E)-N-but-3-enyl-N-[(4-chlorophenyl)methyl]-4-phenylbuta-1,3-diene-1-sulfonamide (CID 101130664) is (1E,3E)-N-but-3-enyl-N-[(4-chlorophenyl)methyl]-4-phenylbuta-1,3-diene-1-sulfonamide.
What is the SMILES notation for (1E,3E)-N-but-3-enyl-N-[(4-chlorophenyl)methyl]-4-phenylbuta-1,3-diene-1-sulfonamide?
The canonical SMILES for (1E,3E)-N-but-3-enyl-N-[(4-chlorophenyl)methyl]-4-phenylbuta-1,3-diene-1-sulfonamide is C=CCCN(Cc1ccc(Cl)cc1)S(=O)(=O)/C=C/C=C/c1ccccc1.
What is the InChIKey of (1E,3E)-N-but-3-enyl-N-[(4-chlorophenyl)methyl]-4-phenylbuta-1,3-diene-1-sulfonamide?
The InChIKey is CBWXCRBTVYGLTN-CUUDWAJESA-N. The full InChI is InChI=1S/C21H22ClNO2S/c1-2-3-16-23(18-20-12-14-21(22)15-13-20)26(24,25)17-8-7-11-19-9-5-4-6-10-19/h2,4-15,17H,1,3,16,18H2/b11-7+,17-8+.
What are the key properties of (1E,3E)-N-but-3-enyl-N-[(4-chlorophenyl)methyl]-4-phenylbuta-1,3-diene-1-sulfonamide?
(1E,3E)-N-but-3-enyl-N-[(4-chlorophenyl)methyl]-4-phenylbuta-1,3-diene-1-sulfonamide has a molecular weight of 387.93 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-N-but-3-enyl-N-[(4-chlorophenyl)methyl]-4-phenylbuta-1,3-diene-1-sulfonamide is sourced from PubChem (CID 101130664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).