(Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide

C22H20ClN3O3S — CID 39378660

IUPAC(Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide
SMILESN#C/C(=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)C(=O)NC1CCCCC1
InChIInChI=1S/C22H20ClN3O3S/c23-17-7-9-19(10-8-17)30-21-11-6-15(13-20(21)26(28)29)12-16(14-24)22(27)25-18-4-2-1-3-5-18/h6-13,18H,1-5H2,(H,25,27)/b16-12-
InChIKeyMKAKHXCXVJFLPS-VBKFSLOCSA-N
MW441.94 g/mol
LogP5.76
Rot. Bonds6

About (Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide

(Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 39378660) has the molecular formula C22H20ClN3O3S and a molecular weight of 441.94 g/mol. Its IUPAC name is (Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide
PubChem CID39378660
Molecular FormulaC22H20ClN3O3S
Molecular Weight441.94 g/mol
Exact Mass441.09
IUPAC Name(Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide
SMILESN#C/C(=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)C(=O)NC1CCCCC1
InChIInChI=1S/C22H20ClN3O3S/c23-17-7-9-19(10-8-17)30-21-11-6-15(13-20(21)26(28)29)12-16(14-24)22(27)25-18-4-2-1-3-5-18/h6-13,18H,1-5H2,(H,25,27)/b16-12-
InChIKeyMKAKHXCXVJFLPS-VBKFSLOCSA-N
XLogP5.76
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.94
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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'}

Analyze (Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyanoprop-2-enethioamide
CID 4974641
3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 5210051
(Z)-2-cyano-N-cyclopentyl-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 124546228
(E)-3-[5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6269775
4-(4-chlorophenyl)sulfanyl-N-cyclopropyl-3-nitrobenzamide
CID 9165629
(Z)-3-[3-chloro-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 2271605
(E)-2-cyano-N-cyclopentyl-3-(5-nitrothiophen-3-yl)prop-2-enamide
CID 94192069
(E)-2-cyano-N-cyclopropyl-3-(3,4-difluorophenyl)prop-2-enamide
CID 8865669
(E)-2-cyano-N-(4-methoxyphenyl)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]prop-2-enamide
CID 6032535
(Z)-2-cyano-N-cyclopentyl-3-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]prop-2-enamide
CID 126196676
(Z)-2-cyano-N-cyclopentyl-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 7258087
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-cyclohexylprop-2-enamide
CID 6050634

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide?
The IUPAC name of (Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide (CID 39378660) is (Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide.
What is the SMILES notation for (Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide?
The canonical SMILES for (Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide is N#C/C(=C/c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1)C(=O)NC1CCCCC1.
What is the InChIKey of (Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide?
The InChIKey is MKAKHXCXVJFLPS-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H20ClN3O3S/c23-17-7-9-19(10-8-17)30-21-11-6-15(13-20(21)26(28)29)12-16(14-24)22(27)25-18-4-2-1-3-5-18/h6-13,18H,1-5H2,(H,25,27)/b16-12-.
What are the key properties of (Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide?
(Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 441.94 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 39378660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).