(E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile

C19H16ClN3O4S — CID 6144394

IUPAC(E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(N2CCCC2)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O4S/c20-15-4-6-16(7-5-15)28(26,27)17(13-21)11-14-3-8-18(19(12-14)23(24)25)22-9-1-2-10-22/h3-8,11-12H,1-2,9-10H2/b17-11+
InChIKeyPCVBSEFBTVQZGN-GZTJUZNOSA-N
MW417.87 g/mol
LogP4.19
Rot. Bonds5

About (E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile

(E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile (PubChem CID 6144394) has the molecular formula C19H16ClN3O4S and a molecular weight of 417.87 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
PubChem CID6144394
Molecular FormulaC19H16ClN3O4S
Molecular Weight417.87 g/mol
Exact Mass417.06
IUPAC Name(E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(N2CCCC2)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN3O4S/c20-15-4-6-16(7-5-15)28(26,27)17(13-21)11-14-3-8-18(19(12-14)23(24)25)22-9-1-2-10-22/h3-8,11-12H,1-2,9-10H2/b17-11+
InChIKeyPCVBSEFBTVQZGN-GZTJUZNOSA-N
XLogP4.19
TPSA104.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(4-chlorophenyl)sulfonyl-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 11187659
2-(4-chlorophenyl)sulfonyl-3-(3-nitrophenyl)prop-2-enenitrile
CID 5070647
4-[(E)-2-cyano-2-(4-methylphenyl)sulfonylethenyl]-2-nitrophenolate
CID 7971724
4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile
CID 3578170
1-(4-chloro-2-nitrophenyl)piperidine
CID 160686778
(4-chlorophenyl)-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone
CID 2898402
(Z)-2-[(4-chlorophenyl)methylsulfonyl]-3-(4-hydroxy-3-nitrophenyl)prop-2-enenitrile
CID 68947098
[(3-nitro-4-pyrrolidin-1-ylphenyl)methylideneamino] 4-chlorobenzoate
CID 4007919
1,4-bis(4-chloro-2-nitrophenyl)-1,4-diazepane
CID 3094079
2-(4-chlorophenyl)sulfonyl-3-(piperidin-1-ylamino)prop-2-enenitrile
CID 3842329
1,4-bis(4-chloro-2-nitrophenyl)piperazine
CID 3930844
2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide
CID 2869551

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile (CID 6144394) is (E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(N2CCCC2)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
The InChIKey is PCVBSEFBTVQZGN-GZTJUZNOSA-N. The full InChI is InChI=1S/C19H16ClN3O4S/c20-15-4-6-16(7-5-15)28(26,27)17(13-21)11-14-3-8-18(19(12-14)23(24)25)22-9-1-2-10-22/h3-8,11-12H,1-2,9-10H2/b17-11+.
What are the key properties of (E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile?
(E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile has a molecular weight of 417.87 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)sulfonyl-3-(3-nitro-4-pyrrolidin-1-ylphenyl)prop-2-enenitrile is sourced from PubChem (CID 6144394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).