6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid

C20H18ClN3O5S — CID 6616543

IUPAC6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2c1=O
InChIInChI=1S/C20H18ClN3O5S/c21-13-2-1-3-14(10-13)23-6-8-24(9-7-23)30(28,29)15-4-5-18-16(11-15)19(25)17(12-22-18)20(26)27/h1-5,10-12H,6-9H2,(H,22,25)(H,26,27)
InChIKeyNOUDVTLGIJHAKH-UHFFFAOYSA-N
MW447.90 g/mol
LogP2.39
Rot. Bonds4

About 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid

6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 6616543) has the molecular formula C20H18ClN3O5S and a molecular weight of 447.90 g/mol. Its IUPAC name is 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID6616543
Molecular FormulaC20H18ClN3O5S
Molecular Weight447.90 g/mol
Exact Mass447.07
IUPAC Name6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2c1=O
InChIInChI=1S/C20H18ClN3O5S/c21-13-2-1-3-14(10-13)23-6-8-24(9-7-23)30(28,29)15-4-5-18-16(11-15)19(25)17(12-22-18)20(26)27/h1-5,10-12H,6-9H2,(H,22,25)(H,26,27)
InChIKeyNOUDVTLGIJHAKH-UHFFFAOYSA-N
XLogP2.39
TPSA110.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.90
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(4-methylpiperazin-1-yl)sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 3236136
1-(3-chlorophenyl)-4-(4-fluorophenyl)sulfonylpiperazine
CID 1068546
1-(3-chlorophenyl)sulfonyl-4-phenylpiperazine
CID 2481211
6-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110361418
1-(3-chlorophenyl)-4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazine
CID 35764669
2-chloro-5-(4-phenylpiperazin-1-yl)sulfonylbenzoate
CID 2369448
1-(3-chlorophenyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 2462968
1-(3-chlorophenyl)-4-(2,4,5-trichlorophenyl)sulfonylpiperazine
CID 17372732
6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,3-benzoxazol-2-one
CID 667129
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 11682958
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 2595436
5-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-N-(3,4-dichlorophenyl)-2-fluorobenzamide
CID 4179172

Frequently Asked Questions

What is the IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid (CID 6616543) is 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid is O=C(O)c1c[nH]c2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2c1=O.
What is the InChIKey of 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is NOUDVTLGIJHAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O5S/c21-13-2-1-3-14(10-13)23-6-8-24(9-7-23)30(28,29)15-4-5-18-16(11-15)19(25)17(12-22-18)20(26)27/h1-5,10-12H,6-9H2,(H,22,25)(H,26,27).
What are the key properties of 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid?
6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 447.90 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 6616543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).