N-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide

C20H19ClN2O4S — CID 167925841

IUPACN-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESC=CC(=O)N1CCCc2cc(C(=O)Nc3ccc(S(C)(=O)=O)c(Cl)c3)ccc21
InChIInChI=1S/C20H19ClN2O4S/c1-3-19(24)23-10-4-5-13-11-14(6-8-17(13)23)20(25)22-15-7-9-18(16(21)12-15)28(2,26)27/h3,6-9,11-12H,1,4-5,10H2,2H3,(H,22,25)
InChIKeyDIKTWQIVAUVVGN-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.46
Rot. Bonds4

About N-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide

N-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide (PubChem CID 167925841) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is N-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
PubChem CID167925841
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC NameN-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
SMILESC=CC(=O)N1CCCc2cc(C(=O)Nc3ccc(S(C)(=O)=O)c(Cl)c3)ccc21
InChIInChI=1S/C20H19ClN2O4S/c1-3-19(24)23-10-4-5-13-11-14(6-8-17(13)23)20(25)22-15-7-9-18(16(21)12-15)28(2,26)27/h3,6-9,11-12H,1,4-5,10H2,2H3,(H,22,25)
InChIKeyDIKTWQIVAUVVGN-UHFFFAOYSA-N
XLogP3.46
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-methylsulfinylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413269
N-(3-chloro-4-cyanophenyl)-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 26700840
N-(2,4-difluoro-5-hydroxyphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413158
4-chloro-N-[3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-3-methylsulfonylbenzamide
CID 86939859
1-phenyl-3-[(1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbonyl)amino]urea
CID 166413301
N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413321
N'-(1-methyl-6-oxopyridine-3-carbonyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carbohydrazide
CID 166413315
3,4-dichloro-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]benzamide
CID 7498736
N-(cyclopentyl-methyl-oxo-λ6-sulfanylidene)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413320
N-[2-(1-methylpyrazol-3-yl)propan-2-yl]-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413252
N-(2,2-dimethyl-1,1-dioxothietan-3-yl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413254
N-(2-ethyl-2-phenylbutyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166413233

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The IUPAC name of N-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide (CID 167925841) is N-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide.
What is the SMILES notation for N-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The canonical SMILES for N-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide is C=CC(=O)N1CCCc2cc(C(=O)Nc3ccc(S(C)(=O)=O)c(Cl)c3)ccc21.
What is the InChIKey of N-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide?
The InChIKey is DIKTWQIVAUVVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-3-19(24)23-10-4-5-13-11-14(6-8-17(13)23)20(25)22-15-7-9-18(16(21)12-15)28(2,26)27/h3,6-9,11-12H,1,4-5,10H2,2H3,(H,22,25).
What are the key properties of N-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide?
N-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide has a molecular weight of 418.90 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylsulfonylphenyl)-1-prop-2-enoyl-3,4-dihydro-2H-quinoline-6-carboxamide is sourced from PubChem (CID 167925841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).