2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid

C19H19ClN4O6S2 — CID 177332776

IUPAC2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid
SMILESCS(=O)(=O)c1cc(N2CCN(C(=S)Nc3ccc(C(=O)O)c(Cl)c3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN4O6S2/c1-32(29,30)17-11-13(3-5-16(17)24(27)28)22-6-8-23(9-7-22)19(31)21-12-2-4-14(18(25)26)15(20)10-12/h2-5,10-11H,6-9H2,1H3,(H,21,31)(H,25,26)
InChIKeyLKEFRJIWGGGYEI-UHFFFAOYSA-N
MW498.97 g/mol
LogP2.87
Rot. Bonds5

About 2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid

2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid (PubChem CID 177332776) has the molecular formula C19H19ClN4O6S2 and a molecular weight of 498.97 g/mol. Its IUPAC name is 2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid
PubChem CID177332776
Molecular FormulaC19H19ClN4O6S2
Molecular Weight498.97 g/mol
Exact Mass498.04
IUPAC Name2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid
SMILESCS(=O)(=O)c1cc(N2CCN(C(=S)Nc3ccc(C(=O)O)c(Cl)c3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H19ClN4O6S2/c1-32(29,30)17-11-13(3-5-16(17)24(27)28)22-6-8-23(9-7-22)19(31)21-12-2-4-14(18(25)26)15(20)10-12/h2-5,10-11H,6-9H2,1H3,(H,21,31)(H,25,26)
InChIKeyLKEFRJIWGGGYEI-UHFFFAOYSA-N
XLogP2.87
TPSA133.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[3-(benzylamino)-4-nitrophenyl]piperazine-1-carbothioyl]amino]-2-chlorobenzoic acid
CID 177332693
2-chloro-4-[[4-(4-fluoro-2-methylsulfonylphenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332608
2-chloro-4-[[4-(4-cyano-3-hydroxyphenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332603
2-chloro-4-[[4-(4-chloro-2-fluorophenyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332601
4-(4-chlorophenyl)-N-(4-nitrophenyl)piperazine-1-carbothioamide
CID 17299706
1-(3,5-dichloro-2-pyridinyl)-4-(3-methylsulfonyl-4-nitrophenyl)piperazine
CID 133400573
2-chloro-4-[[4-(1-phenylethyl)piperazine-1-carbothioyl]amino]benzoic acid
CID 177332577
N,4-bis(4-nitrophenyl)piperazine-1-carbothioamide
CID 3463932
2-chloro-4-[(2-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 2297065
N-[3-chloro-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]phenyl]-2-nitrobenzamide
CID 17358414
(2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 3285063
1-(3-methylsulfonyl-4-nitrophenyl)-4-propyl-1,4-diazepane
CID 133401780

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid?
The IUPAC name of 2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid (CID 177332776) is 2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid.
What is the SMILES notation for 2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid?
The canonical SMILES for 2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid is CS(=O)(=O)c1cc(N2CCN(C(=S)Nc3ccc(C(=O)O)c(Cl)c3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid?
The InChIKey is LKEFRJIWGGGYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O6S2/c1-32(29,30)17-11-13(3-5-16(17)24(27)28)22-6-8-23(9-7-22)19(31)21-12-2-4-14(18(25)26)15(20)10-12/h2-5,10-11H,6-9H2,1H3,(H,21,31)(H,25,26).
What are the key properties of 2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid?
2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid has a molecular weight of 498.97 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[4-(3-methylsulfonyl-4-nitrophenyl)piperazine-1-carbothioyl]amino]benzoic acid is sourced from PubChem (CID 177332776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).