(E)-3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide

C19H19N3O5S — CID 1284883

IUPAC(E)-3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H19N3O5S/c23-19(12-5-15-3-8-17(9-4-15)22(24)25)20-16-6-10-18(11-7-16)28(26,27)21-13-1-2-14-21/h3-12H,1-2,13-14H2,(H,20,23)/b12-5+
InChIKeyNEXSMSCCTBHEKM-LFYBBSHMSA-N
MW401.44 g/mol
LogP3.03
Rot. Bonds6

About (E)-3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide

(E)-3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 1284883) has the molecular formula C19H19N3O5S and a molecular weight of 401.44 g/mol. Its IUPAC name is (E)-3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID1284883
Molecular FormulaC19H19N3O5S
Molecular Weight401.44 g/mol
Exact Mass401.10
IUPAC Name(E)-3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H19N3O5S/c23-19(12-5-15-3-8-17(9-4-15)22(24)25)20-16-6-10-18(11-7-16)28(26,27)21-13-1-2-14-21/h3-12H,1-2,13-14H2,(H,20,23)/b12-5+
InChIKeyNEXSMSCCTBHEKM-LFYBBSHMSA-N
XLogP3.03
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide (CID 1284883) is (E)-3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide is O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of (E)-3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is NEXSMSCCTBHEKM-LFYBBSHMSA-N. The full InChI is InChI=1S/C19H19N3O5S/c23-19(12-5-15-3-8-17(9-4-15)22(24)25)20-16-6-10-18(11-7-16)28(26,27)21-13-1-2-14-21/h3-12H,1-2,13-14H2,(H,20,23)/b12-5+.
What are the key properties of (E)-3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide?
(E)-3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 401.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-nitrophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 1284883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).