4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid

C18H18ClFN2O4S — CID 68730046

IUPAC4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid
SMILESCc1cc(F)ccc1N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1C(=O)O
InChIInChI=1S/C18H18ClFN2O4S/c1-12-9-14(20)5-6-16(12)22-8-7-21(11-17(22)18(23)24)27(25,26)15-4-2-3-13(19)10-15/h2-6,9-10,17H,7-8,11H2,1H3,(H,23,24)
InChIKeyJVQORJQVVBWVPN-UHFFFAOYSA-N
MW412.87 g/mol
LogP2.75
Rot. Bonds4

About 4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid

4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid (PubChem CID 68730046) has the molecular formula C18H18ClFN2O4S and a molecular weight of 412.87 g/mol. Its IUPAC name is 4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid
PubChem CID68730046
Molecular FormulaC18H18ClFN2O4S
Molecular Weight412.87 g/mol
Exact Mass412.07
IUPAC Name4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid
SMILESCc1cc(F)ccc1N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1C(=O)O
InChIInChI=1S/C18H18ClFN2O4S/c1-12-9-14(20)5-6-16(12)22-8-7-21(11-17(22)18(23)24)27(25,26)15-4-2-3-13(19)10-15/h2-6,9-10,17H,7-8,11H2,1H3,(H,23,24)
InChIKeyJVQORJQVVBWVPN-UHFFFAOYSA-N
XLogP2.75
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazin-2-yl]-[4-(3,6-dimethylpyrazin-2-yl)piperazin-1-yl]methanone
CID 25186174
1-(4-fluoro-2-methylphenyl)-4-propan-2-ylsulfonylpiperazine-2-carboxylic acid
CID 68728751
1-(3-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030624
[4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185064
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-naphthalen-1-ylsulfonylpiperazin-2-yl]methanone
CID 25185626
1-(3-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 23607548
2-[4-(3-chlorophenyl)sulfonylmorpholin-2-yl]acetic acid
CID 66433238
(2S)-1-(3-chlorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 45290955
1-(3,5-dichlorophenyl)sulfonyl-4-(2,4-difluorophenyl)piperazine
CID 3816055
1-(3-chlorophenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 19132655
1-(3-chlorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 18074509
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(4-fluoro-2-methylphenyl)-4-quinolin-8-ylsulfonylpiperazin-2-yl]methanone
CID 25185907

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid (CID 68730046) is 4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid is Cc1cc(F)ccc1N1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1C(=O)O.
What is the InChIKey of 4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid?
The InChIKey is JVQORJQVVBWVPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O4S/c1-12-9-14(20)5-6-16(12)22-8-7-21(11-17(22)18(23)24)27(25,26)15-4-2-3-13(19)10-15/h2-6,9-10,17H,7-8,11H2,1H3,(H,23,24).
What are the key properties of 4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid?
4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid has a molecular weight of 412.87 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)sulfonyl-1-(4-fluoro-2-methylphenyl)piperazine-2-carboxylic acid is sourced from PubChem (CID 68730046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).