(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

C22H23N3O4S — CID 75460407

IUPAC(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(/C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H23N3O4S/c1-29-20-10-8-17(9-11-20)14-18(16-23)22(26)24-19-6-5-7-21(15-19)30(27,28)25-12-3-2-4-13-25/h5-11,14-15H,2-4,12-13H2,1H3,(H,24,26)/b18-14-
InChIKeyHQNHBVODBZGEDO-JXAWBTAJSA-N
MW425.51 g/mol
LogP3.42
Rot. Bonds6

About (Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide

(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (PubChem CID 75460407) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is (Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
PubChem CID75460407
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Name(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C(/C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1
InChIInChI=1S/C22H23N3O4S/c1-29-20-10-8-17(9-11-20)14-18(16-23)22(26)24-19-6-5-7-21(15-19)30(27,28)25-12-3-2-4-13-25/h5-11,14-15H,2-4,12-13H2,1H3,(H,24,26)/b18-14-
InChIKeyHQNHBVODBZGEDO-JXAWBTAJSA-N
XLogP3.42
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.42
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'}

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Related Compounds

(E)-2-cyano-3-(4-methylphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6050394
2-cyano-3-(3,4-dimethoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 3367805
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(2-piperidin-1-yl-5-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 75408485
2-cyano-N-(3-piperidin-1-ylsulfonylphenyl)-3-thiophen-2-ylprop-2-enamide
CID 5173059
3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 71904110
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 84582781
2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 74272243
5-(4-methoxyphenyl)-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 55905335
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
3-[[2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]amino]benzenesulfonic acid
CID 58699589
(E)-3-(3-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 7926226
[2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 6293060

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide (CID 75460407) is (Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is COc1ccc(/C=C(/C#N)C(=O)Nc2cccc(S(=O)(=O)N3CCCCC3)c2)cc1.
What is the InChIKey of (Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
The InChIKey is HQNHBVODBZGEDO-JXAWBTAJSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-29-20-10-8-17(9-11-20)14-18(16-23)22(26)24-19-6-5-7-21(15-19)30(27,28)25-12-3-2-4-13-25/h5-11,14-15H,2-4,12-13H2,1H3,(H,24,26)/b18-14-.
What are the key properties of (Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide has a molecular weight of 425.51 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(4-methoxyphenyl)-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 75460407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).