4-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]pyridine-2-carboxylic acid

C18H22N4O4S — CID 167944110

IUPAC4-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]pyridine-2-carboxylic acid
SMILESCN1CCN(S(=O)(=O)c2ccccc2CNc2ccnc(C(=O)O)c2)CC1
InChIInChI=1S/C18H22N4O4S/c1-21-8-10-22(11-9-21)27(25,26)17-5-3-2-4-14(17)13-20-15-6-7-19-16(12-15)18(23)24/h2-7,12H,8-11,13H2,1H3,(H,19,20)(H,23,24)
InChIKeyNXXROKUDQDWQJX-UHFFFAOYSA-N
MW390.47 g/mol
LogP1.33
Rot. Bonds6

About 4-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]pyridine-2-carboxylic acid

4-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]pyridine-2-carboxylic acid (PubChem CID 167944110) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is 4-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]pyridine-2-carboxylic acid
PubChem CID167944110
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Name4-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]pyridine-2-carboxylic acid
SMILESCN1CCN(S(=O)(=O)c2ccccc2CNc2ccnc(C(=O)O)c2)CC1
InChIInChI=1S/C18H22N4O4S/c1-21-8-10-22(11-9-21)27(25,26)17-5-3-2-4-14(17)13-20-15-6-7-19-16(12-15)18(23)24/h2-7,12H,8-11,13H2,1H3,(H,19,20)(H,23,24)
InChIKeyNXXROKUDQDWQJX-UHFFFAOYSA-N
XLogP1.33
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-2-methyl-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
CID 120504037
3-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]butanamide
CID 119888625
2-amino-N-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]benzamide;dihydrochloride
CID 119947260
1-[2-(5-chloropentyl)phenyl]sulfonyl-4-methylpiperazine
CID 175326438
6-[(2-piperidin-1-ylsulfonylphenyl)methylamino]pyridine-2-carboxylic acid
CID 122053220
(4-methylpiperazin-1-yl)-[4-(pyridin-3-ylmethylamino)-2-pyridinyl]methanone
CID 109208075
2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111793196
azepan-1-yl-[4-[(2-methylphenyl)methylamino]-2-pyridinyl]methanone
CID 109210082
4-[(2-hydroxyphenyl)methylamino]-N-methylpyridine-2-carboxamide
CID 114332705
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
4-[(3-methylphenyl)methylamino]pyridine-2-carboxylic acid
CID 54944792
4-[(2-ethylphenyl)methylamino]-N-methylpyridine-2-carboxamide
CID 64695920

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]pyridine-2-carboxylic acid (CID 167944110) is 4-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]pyridine-2-carboxylic acid is CN1CCN(S(=O)(=O)c2ccccc2CNc2ccnc(C(=O)O)c2)CC1.
What is the InChIKey of 4-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]pyridine-2-carboxylic acid?
The InChIKey is NXXROKUDQDWQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-21-8-10-22(11-9-21)27(25,26)17-5-3-2-4-14(17)13-20-15-6-7-19-16(12-15)18(23)24/h2-7,12H,8-11,13H2,1H3,(H,19,20)(H,23,24).
What are the key properties of 4-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]pyridine-2-carboxylic acid?
4-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]pyridine-2-carboxylic acid has a molecular weight of 390.47 g/mol, XLogP of 1.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methylamino]pyridine-2-carboxylic acid is sourced from PubChem (CID 167944110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).