5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione

C22H23ClN4O4S — CID 92655636

IUPAC5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H23ClN4O4S/c1-15-20(21(28)25-22(29)24-15)32(30,31)27-13-11-26(12-14-27)19(16-5-3-2-4-6-16)17-7-9-18(23)10-8-17/h2-10,19H,11-14H2,1H3,(H2,24,25,28,29)
InChIKeyYBBQKGUAQGEIAG-UHFFFAOYSA-N
MW474.97 g/mol
LogP2.12
Rot. Bonds5

About 5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione

5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 92655636) has the molecular formula C22H23ClN4O4S and a molecular weight of 474.97 g/mol. Its IUPAC name is 5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID92655636
Molecular FormulaC22H23ClN4O4S
Molecular Weight474.97 g/mol
Exact Mass474.11
IUPAC Name5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C22H23ClN4O4S/c1-15-20(21(28)25-22(29)24-15)32(30,31)27-13-11-26(12-14-27)19(16-5-3-2-4-6-16)17-7-9-18(23)10-8-17/h2-10,19H,11-14H2,1H3,(H2,24,25,28,29)
InChIKeyYBBQKGUAQGEIAG-UHFFFAOYSA-N
XLogP2.12
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.97
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-chloro-2-methylphenyl)sulfonyl-4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazine
CID 92772321
1-(3-chlorophenyl)sulfonyl-4-[(S)-(4-methylphenyl)-phenylmethyl]piperazine
CID 92770848
1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(S)-(4-fluorophenyl)-phenylmethyl]piperazine
CID 92772065
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-propan-2-ylpiperazine
CID 118119340
1-[bis(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 6737163
1-[5-bromo-6-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]ethanone
CID 46504137
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;dihydrochloride
CID 24745687
1-[1-(benzenesulfonyl)-2,5-dimethylpyrrol-3-yl]sulfonyl-4-benzhydrylpiperazine
CID 17247748
1-[(S)-(4-chlorophenyl)-phenylmethyl]-4-methyl-1,4-diazepane
CID 5393145
1-[bis(4-chlorophenyl)methyl]-4-[1-(5-methyl-2-phenyl-1H-imidazol-4-yl)ethyl]piperazine;trihydrochloride
CID 22412086
2-[3-[(4-chlorophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]phenyl]acetic acid
CID 24877233
1-[(2S)-5-bromo-7-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 94850856

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione (CID 92655636) is 5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is YBBQKGUAQGEIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O4S/c1-15-20(21(28)25-22(29)24-15)32(30,31)27-13-11-26(12-14-27)19(16-5-3-2-4-6-16)17-7-9-18(23)10-8-17/h2-10,19H,11-14H2,1H3,(H2,24,25,28,29).
What are the key properties of 5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 474.97 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 92655636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).