6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid

C19H23ClN4O4S — CID 175179247

IUPAC6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)N(Cc2ccc(C(=O)O)cn2)c2cccc(Cl)c2)CCN1C
InChIInChI=1S/C19H23ClN4O4S/c1-14-12-23(9-8-22(14)2)29(27,28)24(18-5-3-4-16(20)10-18)13-17-7-6-15(11-21-17)19(25)26/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,25,26)/t14-/m1/s1
InChIKeyXJWHCYCLFMFWFQ-CQSZACIVSA-N
MW438.94 g/mol
LogP2.32
Rot. Bonds6

About 6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid

6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid (PubChem CID 175179247) has the molecular formula C19H23ClN4O4S and a molecular weight of 438.94 g/mol. Its IUPAC name is 6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid
PubChem CID175179247
Molecular FormulaC19H23ClN4O4S
Molecular Weight438.94 g/mol
Exact Mass438.11
IUPAC Name6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid
SMILESC[C@@H]1CN(S(=O)(=O)N(Cc2ccc(C(=O)O)cn2)c2cccc(Cl)c2)CCN1C
InChIInChI=1S/C19H23ClN4O4S/c1-14-12-23(9-8-22(14)2)29(27,28)24(18-5-3-4-16(20)10-18)13-17-7-6-15(11-21-17)19(25)26/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,25,26)/t14-/m1/s1
InChIKeyXJWHCYCLFMFWFQ-CQSZACIVSA-N
XLogP2.32
TPSA94.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid (CID 175179247) is 6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid is C[C@@H]1CN(S(=O)(=O)N(Cc2ccc(C(=O)O)cn2)c2cccc(Cl)c2)CCN1C.
What is the InChIKey of 6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid?
The InChIKey is XJWHCYCLFMFWFQ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23ClN4O4S/c1-14-12-23(9-8-22(14)2)29(27,28)24(18-5-3-4-16(20)10-18)13-17-7-6-15(11-21-17)19(25)26/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,25,26)/t14-/m1/s1.
What are the key properties of 6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid?
6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid has a molecular weight of 438.94 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-N-[(3R)-3,4-dimethylpiperazin-1-yl]sulfonylanilino)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 175179247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).