[7-(2-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid

C21H19ClN4O4S — CID 118139457

IUPAC[7-(2-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)O)c3ccc(-c4ccnc(Cl)n4)cc32)cc1
InChIInChI=1S/C21H19ClN4O4S/c1-13-2-5-15(6-3-13)31(29,30)26-11-9-18(25-21(27)28)16-7-4-14(12-19(16)26)17-8-10-23-20(22)24-17/h2-8,10,12,18,25H,9,11H2,1H3,(H,27,28)
InChIKeyVYULEPRPOINBMQ-UHFFFAOYSA-N
MW458.93 g/mol
LogP4.01
Rot. Bonds4

About [7-(2-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid

[7-(2-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid (PubChem CID 118139457) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is [7-(2-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid.

Molecular Properties

Compound Name[7-(2-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
PubChem CID118139457
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC Name[7-(2-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
SMILESCc1ccc(S(=O)(=O)N2CCC(NC(=O)O)c3ccc(-c4ccnc(Cl)n4)cc32)cc1
InChIInChI=1S/C21H19ClN4O4S/c1-13-2-5-15(6-3-13)31(29,30)26-11-9-18(25-21(27)28)16-7-4-14(12-19(16)26)17-8-10-23-20(22)24-17/h2-8,10,12,18,25H,9,11H2,1H3,(H,27,28)
InChIKeyVYULEPRPOINBMQ-UHFFFAOYSA-N
XLogP4.01
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone
CID 167604515
tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane
CID 144863318
tert-butyl N-[1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-1-benzazepin-5-yl]carbamate
CID 132517243
[(2S,4R)-1-acetyl-2-methyl-6-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamic acid
CID 135124990
tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine
CID 157252767
methyl 8-chloro-1-(4-methylphenyl)sulfonyl-5-oxo-3,4-dihydro-2H-1-benzazepine-4-carboxylate
CID 12646133
3-[2-(4-methylphenyl)pyrimidin-4-yl]benzoic acid
CID 11580141
[1-(2-chloropyrimidin-4-yl)azetidin-3-yl]carbamic acid
CID 151158754
(2R)-6-chloro-N-cycloheptyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080759
N-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 24638766
(1aR)-4-(4-methylphenyl)sulfonyl-1a,2,3,8b-tetrahydrooxireno[2,3-d][1]benzazepine
CID 89273802
(3S)-N-(4-chloro-2-pyridinyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156165

Frequently Asked Questions

What is the IUPAC name of [7-(2-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The IUPAC name of [7-(2-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid (CID 118139457) is [7-(2-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid.
What is the SMILES notation for [7-(2-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The canonical SMILES for [7-(2-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid is Cc1ccc(S(=O)(=O)N2CCC(NC(=O)O)c3ccc(-c4ccnc(Cl)n4)cc32)cc1.
What is the InChIKey of [7-(2-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
The InChIKey is VYULEPRPOINBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c1-13-2-5-15(6-3-13)31(29,30)26-11-9-18(25-21(27)28)16-7-4-14(12-19(16)26)17-8-10-23-20(22)24-17/h2-8,10,12,18,25H,9,11H2,1H3,(H,27,28).
What are the key properties of [7-(2-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid?
[7-(2-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid has a molecular weight of 458.93 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chloropyrimidin-4-yl)-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-4-yl]carbamic acid is sourced from PubChem (CID 118139457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).