2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide

C21H21ClN2O2S — CID 97086947

IUPAC2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide
SMILESC[C@@H](CCNC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)[S@@](C)=O
InChIInChI=1S/C21H21ClN2O2S/c1-14(27(2)26)11-12-23-21(25)17-13-20(16-8-3-5-9-18(16)22)24-19-10-6-4-7-15(17)19/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)/t14-,27+/m0/s1
InChIKeyPLNBDJKXELZSPK-PGGUUEOZSA-N
MW400.93 g/mol
LogP4.44
Rot. Bonds6

About 2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide

2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide (PubChem CID 97086947) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide
PubChem CID97086947
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide
SMILESC[C@@H](CCNC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)[S@@](C)=O
InChIInChI=1S/C21H21ClN2O2S/c1-14(27(2)26)11-12-23-21(25)17-13-20(16-8-3-5-9-18(16)22)24-19-10-6-4-7-15(17)19/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)/t14-,27+/m0/s1
InChIKeyPLNBDJKXELZSPK-PGGUUEOZSA-N
XLogP4.44
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chlorophenyl)-N-[2-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]ethyl]quinoline-4-carboxamide
CID 4581581
2-(2-chlorophenyl)-N-[8-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]octyl]quinoline-4-carboxamide
CID 5201132
methyl 4-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]butanoate
CID 30591047
N-(3-methylbutyl)-2-phenylquinoline-4-carboxamide
CID 757603
2-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]quinoline-4-carboxamide
CID 1221492
2-(2-chlorophenyl)-N-(2,6-dimethylphenyl)quinoline-4-carboxamide
CID 5128996
N-[(2S)-1-[2-[2-(2-chlorophenyl)quinoline-4-carbonyl]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 35781286
2-(2-chlorophenyl)-N-(pentan-3-ylideneamino)quinoline-4-carboxamide
CID 16553720
1-[[2-(2-chlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiourea
CID 4500720
2-(2-chlorophenyl)-N-[(2-methoxyphenyl)methyl]quinoline-4-carboxamide
CID 994293
N-(2-amino-2-oxoethoxy)-2-(2-chlorophenyl)quinoline-4-carboxamide
CID 167970107
N-butyl-2-(2-chlorophenyl)-6-methylquinoline-4-carboxamide
CID 3625064

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide (CID 97086947) is 2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide is C[C@@H](CCNC(=O)c1cc(-c2ccccc2Cl)nc2ccccc12)[S@@](C)=O.
What is the InChIKey of 2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide?
The InChIKey is PLNBDJKXELZSPK-PGGUUEOZSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-14(27(2)26)11-12-23-21(25)17-13-20(16-8-3-5-9-18(16)22)24-19-10-6-4-7-15(17)19/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)/t14-,27+/m0/s1.
What are the key properties of 2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide?
2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide has a molecular weight of 400.93 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-N-[(3S)-3-[(R)-methylsulfinyl]butyl]quinoline-4-carboxamide is sourced from PubChem (CID 97086947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).