N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide

C20H20ClN3O3S — CID 92958938

IUPACN-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(N/N=C/C(Cl)=C\c1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H20ClN3O3S/c21-18(13-16-7-2-1-3-8-16)15-22-23-20(25)17-9-6-10-19(14-17)28(26,27)24-11-4-5-12-24/h1-3,6-10,13-15H,4-5,11-12H2,(H,23,25)/b18-13+,22-15+
InChIKeyADPOIBFRNIQGTK-OMKGMAMGSA-N
MW417.92 g/mol
LogP3.47
Rot. Bonds6

About N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 92958938) has the molecular formula C20H20ClN3O3S and a molecular weight of 417.92 g/mol. Its IUPAC name is N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID92958938
Molecular FormulaC20H20ClN3O3S
Molecular Weight417.92 g/mol
Exact Mass417.09
IUPAC NameN-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESO=C(N/N=C/C(Cl)=C\c1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C20H20ClN3O3S/c21-18(13-16-7-2-1-3-8-16)15-22-23-20(25)17-9-6-10-19(14-17)28(26,27)24-11-4-5-12-24/h1-3,6-10,13-15H,4-5,11-12H2,(H,23,25)/b18-13+,22-15+
InChIKeyADPOIBFRNIQGTK-OMKGMAMGSA-N
XLogP3.47
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.92
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(benzylideneamino)-3-piperidin-1-ylsulfonylbenzamide
CID 2589458
N-[(E)-(2-hydroxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135675587
N-[(E)-(4-bromophenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907579
N-[(2-bromophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589638
3-pyrrolidin-1-ylsulfonyl-N-[(2,4,6-trimethylphenyl)methylideneamino]benzamide
CID 3351049
N-[(E)-(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 135622247
N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9069405
N-[[(E)-2-bromo-3-phenylprop-2-enylidene]amino]-3-[(2-chlorophenyl)sulfamoyl]benzamide
CID 2354789
N-[(4-methylsulfanylphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 5099990
N-[(2,4-difluorophenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589534
N-[(E)-(2,4-dimethylphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 6907606
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589241

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide (CID 92958938) is N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide is O=C(N/N=C/C(Cl)=C\c1ccccc1)c1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is ADPOIBFRNIQGTK-OMKGMAMGSA-N. The full InChI is InChI=1S/C20H20ClN3O3S/c21-18(13-16-7-2-1-3-8-16)15-22-23-20(25)17-9-6-10-19(14-17)28(26,27)24-11-4-5-12-24/h1-3,6-10,13-15H,4-5,11-12H2,(H,23,25)/b18-13+,22-15+.
What are the key properties of N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 417.92 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-2-chloro-3-phenylprop-2-enylidene]amino]-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 92958938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).