methyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H23ClN2O5S — CID 92701060

IUPACmethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CS(=O)(=O)c2ccc(C(C)C)cc2)NC(=O)N[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O5S/c1-13(2)14-6-10-17(11-7-14)31(28,29)12-18-19(21(26)30-3)20(25-22(27)24-18)15-4-8-16(23)9-5-15/h4-11,13,20H,12H2,1-3H3,(H2,24,25,27)/t20-/m0/s1
InChIKeyMHNUNMMVHRLQHZ-FQEVSTJZSA-N
MW462.96 g/mol
LogP3.72
Rot. Bonds6

About methyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 92701060) has the molecular formula C22H23ClN2O5S and a molecular weight of 462.96 g/mol. Its IUPAC name is methyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID92701060
Molecular FormulaC22H23ClN2O5S
Molecular Weight462.96 g/mol
Exact Mass462.10
IUPAC Namemethyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(CS(=O)(=O)c2ccc(C(C)C)cc2)NC(=O)N[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN2O5S/c1-13(2)14-6-10-17(11-7-14)31(28,29)12-18-19(21(26)30-3)20(25-22(27)24-18)15-4-8-16(23)9-5-15/h4-11,13,20H,12H2,1-3H3,(H2,24,25,27)/t20-/m0/s1
InChIKeyMHNUNMMVHRLQHZ-FQEVSTJZSA-N
XLogP3.72
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.96
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257645
methyl (4R)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41434868
methyl (4R)-4-(4-chlorophenyl)-6-[(3,4-dimethoxyphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41435031
ethyl 6-[(4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257629
methyl (4R)-4-(4-chlorophenyl)-2-oxo-6-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41435032
methyl (4R)-6-(benzenesulfonylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 92505089
ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16798722
methyl 6-(benzenesulfonylmethyl)-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257652
methyl 6-[(3-chlorophenyl)sulfonylmethyl]-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46257663
methyl 4-(4-ethoxyphenyl)-6-[(4-methylphenyl)sulfonylmethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 16800451
ethyl (4S)-6-[(4-chlorophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41299902
methyl 6-[(4-bromophenyl)sulfonylmethyl]-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46506890

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 92701060) is methyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(CS(=O)(=O)c2ccc(C(C)C)cc2)NC(=O)N[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is MHNUNMMVHRLQHZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H23ClN2O5S/c1-13(2)14-6-10-17(11-7-14)31(28,29)12-18-19(21(26)30-3)20(25-22(27)24-18)15-4-8-16(23)9-5-15/h4-11,13,20H,12H2,1-3H3,(H2,24,25,27)/t20-/m0/s1.
What are the key properties of methyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 462.96 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(4-chlorophenyl)-2-oxo-6-[(4-propan-2-ylphenyl)sulfonylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 92701060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).