ethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate

C23H29N3O5S — CID 66624855

IUPACethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC2CC(C)N(C(C)=O)c3ccc(NS(C)(=O)=O)cc32)c(C)c1
InChIInChI=1S/C23H29N3O5S/c1-6-31-23(28)17-7-9-20(14(2)11-17)24-21-12-15(3)26(16(4)27)22-10-8-18(13-19(21)22)25-32(5,29)30/h7-11,13,15,21,24-25H,6,12H2,1-5H3
InChIKeyYMKWDEZOHHOQSP-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.84
Rot. Bonds6

About ethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate

ethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate (PubChem CID 66624855) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is ethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate.

Molecular Properties

Compound Nameethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate
PubChem CID66624855
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Nameethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate
SMILESCCOC(=O)c1ccc(NC2CC(C)N(C(C)=O)c3ccc(NS(C)(=O)=O)cc32)c(C)c1
InChIInChI=1S/C23H29N3O5S/c1-6-31-23(28)17-7-9-20(14(2)11-17)24-21-12-15(3)26(16(4)27)22-10-8-18(13-19(21)22)25-32(5,29)30/h7-11,13,15,21,24-25H,6,12H2,1-5H3
InChIKeyYMKWDEZOHHOQSP-UHFFFAOYSA-N
XLogP3.84
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-[(2R,4R)-1-acetyl-2-methyl-4-(pyridin-2-ylamino)-3,4-dihydro-2H-quinolin-6-yl]pyridine-3-carboxylate
CID 135259712
ethyl 4-[[(2S)-1-acetyl-2-methyl-2,3-dihydroindol-5-yl]sulfonylamino]benzoate
CID 40653874
1-[4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]phenyl]ethanone
CID 90364431
(2S,4R)-1-acetyl-4-[4-(2-amino-2-oxoethyl)anilino]-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 66625459
ethyl 4-acetyl-7-[4-(methanesulfonamido)-3-methylphenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123219271
2-[4-[[(2R,4S)-1-acetyl-6-carbamoyl-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]phenyl]acetic acid
CID 66625594
1-[(2S,4S)-6-fluoro-4-(4-fluoroanilino)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118870774
methyl 4-[1-acetyl-4-(4-chloroanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 70309575
1-[6-fluoro-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 87080319
ethyl (3S)-4-acetyl-7-[3-(methanesulfonamido)phenyl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118317956
(2S,4R)-1-acetyl-4-(4-chloroanilino)-N-(3-ethoxy-3-methylbutyl)-2-methyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 166739970
1-[2-methyl-4-[4-(methylsulfonylmethyl)anilino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 58032201

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate?
The IUPAC name of ethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate (CID 66624855) is ethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate.
What is the SMILES notation for ethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate?
The canonical SMILES for ethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate is CCOC(=O)c1ccc(NC2CC(C)N(C(C)=O)c3ccc(NS(C)(=O)=O)cc32)c(C)c1.
What is the InChIKey of ethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate?
The InChIKey is YMKWDEZOHHOQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-6-31-23(28)17-7-9-20(14(2)11-17)24-21-12-15(3)26(16(4)27)22-10-8-18(13-19(21)22)25-32(5,29)30/h7-11,13,15,21,24-25H,6,12H2,1-5H3.
What are the key properties of ethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate?
ethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate has a molecular weight of 459.57 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-acetyl-6-(methanesulfonamido)-2-methyl-3,4-dihydro-2H-quinolin-4-yl]amino]-3-methylbenzoate is sourced from PubChem (CID 66624855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).