2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid

C19H19ClFN3O4S2 — CID 177332608

IUPAC2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid
SMILESCS(=O)(=O)c1cc(F)ccc1N1CCN(C(=S)Nc2ccc(C(=O)O)c(Cl)c2)CC1
InChIInChI=1S/C19H19ClFN3O4S2/c1-30(27,28)17-10-12(21)2-5-16(17)23-6-8-24(9-7-23)19(29)22-13-3-4-14(18(25)26)15(20)11-13/h2-5,10-11H,6-9H2,1H3,(H,22,29)(H,25,26)
InChIKeyBNFZFAJGAKJWOT-UHFFFAOYSA-N
MW471.96 g/mol
LogP3.10
Rot. Bonds4

About 2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid

2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid (PubChem CID 177332608) has the molecular formula C19H19ClFN3O4S2 and a molecular weight of 471.96 g/mol. Its IUPAC name is 2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid
PubChem CID177332608
Molecular FormulaC19H19ClFN3O4S2
Molecular Weight471.96 g/mol
Exact Mass471.05
IUPAC Name2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid
SMILESCS(=O)(=O)c1cc(F)ccc1N1CCN(C(=S)Nc2ccc(C(=O)O)c(Cl)c2)CC1
InChIInChI=1S/C19H19ClFN3O4S2/c1-30(27,28)17-10-12(21)2-5-16(17)23-6-8-24(9-7-23)19(29)22-13-3-4-14(18(25)26)15(20)11-13/h2-5,10-11H,6-9H2,1H3,(H,22,29)(H,25,26)
InChIKeyBNFZFAJGAKJWOT-UHFFFAOYSA-N
XLogP3.10
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332601
2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332776
2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332577
2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332603
4-fluoro-2-methylsulfonylbenzoic acid
CID 54524852
4-acetyl-N-(3-chloro-4-methylphenyl)piperazine-1-carbothioamide
CID 2477691
2-chloro-4-[(4-fluoro-2-hydroxybenzoyl)amino]benzoic acid
CID 107013493
1-(2-chloro-4-fluorophenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451832
N-(3-chloro-4-fluorophenyl)-4-methylpiperazine-1-carbothioamide
CID 4225645
4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid
CID 177332693
4-(5-chloro-2-methylphenyl)-N-(3,4-dichlorophenyl)piperazine-1-carbothioamide
CID 19655017
N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide
CID 59822703

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid (CID 177332608) is 2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid is CS(=O)(=O)c1cc(F)ccc1N1CCN(C(=S)Nc2ccc(C(=O)O)c(Cl)c2)CC1.
What is the InChIKey of 2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid?
The InChIKey is BNFZFAJGAKJWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN3O4S2/c1-30(27,28)17-10-12(21)2-5-16(17)23-6-8-24(9-7-23)19(29)22-13-3-4-14(18(25)26)15(20)11-13/h2-5,10-11H,6-9H2,1H3,(H,22,29)(H,25,26).
What are the key properties of 2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid?
2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid has a molecular weight of 471.96 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid is sourced from PubChem (CID 177332608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).