(Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide

C23H27ClN4O3S — CID 78769069

IUPAC(Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1C
InChIInChI=1S/C23H27ClN4O3S/c1-4-9-28-16(2)12-18(17(28)3)13-19(15-25)23(29)26-20-7-8-21(24)22(14-20)32(30,31)27-10-5-6-11-27/h7-8,12-14H,4-6,9-11H2,1-3H3,(H,26,29)/b19-13-
InChIKeyAIFAIYAYAGTNLD-UYRXBGFRSA-N
MW475.01 g/mol
LogP4.50
Rot. Bonds7

About (Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide

(Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide (PubChem CID 78769069) has the molecular formula C23H27ClN4O3S and a molecular weight of 475.01 g/mol. Its IUPAC name is (Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
PubChem CID78769069
Molecular FormulaC23H27ClN4O3S
Molecular Weight475.01 g/mol
Exact Mass474.15
IUPAC Name(Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
SMILESCCCn1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1C
InChIInChI=1S/C23H27ClN4O3S/c1-4-9-28-16(2)12-18(17(28)3)13-19(15-25)23(29)26-20-7-8-21(24)22(14-20)32(30,31)27-10-5-6-11-27/h7-8,12-14H,4-6,9-11H2,1-3H3,(H,26,29)/b19-13-
InChIKeyAIFAIYAYAGTNLD-UYRXBGFRSA-N
XLogP4.50
TPSA95.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.01
LogP ≤ 54.50
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)-N-(5-chloro-2-methylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 40691516
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 6212956
(Z)-2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 84582781
[1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 18224609
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 16551397
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-(2,3,4-trifluorophenyl)prop-2-enamide
CID 46797535
2-(2,6-dichlorophenoxy)ethyl (E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoate
CID 7897981
N-(1H-benzimidazol-2-yl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 76857430
(Z)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[4-(3-oxo-2,4-dihydroquinoxaline-1-carbonyl)phenyl]prop-2-enamide
CID 55750760
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-prop-2-enylprop-2-enamide
CID 29402051
4-[[(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enoyl]amino]-N-cyclohexylpiperidine-1-carboxamide
CID 134008184
(E)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)-N-[(4-methylphenyl)methyl]prop-2-enamide
CID 7916786

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The IUPAC name of (Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide (CID 78769069) is (Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide.
What is the SMILES notation for (Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The canonical SMILES for (Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide is CCCn1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCCC3)c2)c1C.
What is the InChIKey of (Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
The InChIKey is AIFAIYAYAGTNLD-UYRXBGFRSA-N. The full InChI is InChI=1S/C23H27ClN4O3S/c1-4-9-28-16(2)12-18(17(28)3)13-19(15-25)23(29)26-20-7-8-21(24)22(14-20)32(30,31)27-10-5-6-11-27/h7-8,12-14H,4-6,9-11H2,1-3H3,(H,26,29)/b19-13-.
What are the key properties of (Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide?
(Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide has a molecular weight of 475.01 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-chloro-3-pyrrolidin-1-ylsulfonylphenyl)-2-cyano-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide is sourced from PubChem (CID 78769069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).