(E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide

C23H28N4O5S — CID 6217657

IUPAC(E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCCCNc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H28N4O5S/c1-2-3-13-24-21-11-10-20(33(31,32)26-14-4-5-15-26)17-22(21)25-23(28)12-9-18-7-6-8-19(16-18)27(29)30/h6-12,16-17,24H,2-5,13-15H2,1H3,(H,25,28)/b12-9+
InChIKeyLVJAZVHJDVKXJO-FMIVXFBMSA-N
MW472.57 g/mol
LogP4.24
Rot. Bonds10

About (E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 6217657) has the molecular formula C23H28N4O5S and a molecular weight of 472.57 g/mol. Its IUPAC name is (E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID6217657
Molecular FormulaC23H28N4O5S
Molecular Weight472.57 g/mol
Exact Mass472.18
IUPAC Name(E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESCCCCNc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H28N4O5S/c1-2-3-13-24-21-11-10-20(33(31,32)26-14-4-5-15-26)17-22(21)25-23(28)12-9-18-7-6-8-19(16-18)27(29)30/h6-12,16-17,24H,2-5,13-15H2,1H3,(H,25,28)/b12-9+
InChIKeyLVJAZVHJDVKXJO-FMIVXFBMSA-N
XLogP4.24
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

(E)-3-(3-nitrophenyl)-N-(2-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 52662791
(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17092296
(E)-N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 75362407
N-butyl-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17256737
(E)-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 24979598
(E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide
CID 60562890
N-(3-chloro-2-pyrrolidin-1-ylphenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3962327
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
N-(2-chloro-4-nitrophenyl)-3-(3-nitrophenyl)prop-2-enamide
CID 5065196
(E)-N-(butylcarbamothioyl)-3-(3-nitrophenyl)prop-2-enamide
CID 17176351
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176017
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-butylprop-2-enamide
CID 35742010

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide (CID 6217657) is (E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide is CCCCNc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is LVJAZVHJDVKXJO-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H28N4O5S/c1-2-3-13-24-21-11-10-20(33(31,32)26-14-4-5-15-26)17-22(21)25-23(28)12-9-18-7-6-8-19(16-18)27(29)30/h6-12,16-17,24H,2-5,13-15H2,1H3,(H,25,28)/b12-9+.
What are the key properties of (E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 472.57 g/mol, XLogP of 4.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(butylamino)-5-pyrrolidin-1-ylsulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6217657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).