N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide

C23H25FN4O3S — CID 46686688

IUPACN-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide
SMILESCCN1CCN(S(=O)(=O)c2cccc(NC(=O)c3cc(C)nc4cc(F)ccc34)c2)CC1
InChIInChI=1S/C23H25FN4O3S/c1-3-27-9-11-28(12-10-27)32(30,31)19-6-4-5-18(15-19)26-23(29)21-13-16(2)25-22-14-17(24)7-8-20(21)22/h4-8,13-15H,3,9-12H2,1-2H3,(H,26,29)
InChIKeyMTEXVFXKSPWPKY-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.26
Rot. Bonds5

About N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide

N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide (PubChem CID 46686688) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide
PubChem CID46686688
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC NameN-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide
SMILESCCN1CCN(S(=O)(=O)c2cccc(NC(=O)c3cc(C)nc4cc(F)ccc34)c2)CC1
InChIInChI=1S/C23H25FN4O3S/c1-3-27-9-11-28(12-10-27)32(30,31)19-6-4-5-18(15-19)26-23(29)21-13-16(2)25-22-14-17(24)7-8-20(21)22/h4-8,13-15H,3,9-12H2,1-2H3,(H,26,29)
InChIKeyMTEXVFXKSPWPKY-UHFFFAOYSA-N
XLogP3.26
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2,3-dimethylquinoxaline-5-carboxamide
CID 55876152
2-amino-N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]benzamide;dihydrochloride
CID 119946153
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 37052931
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-4-fluoro-1-benzothiophene-2-carboxamide
CID 43029814
6-fluoro-2-methyl-N-(4-piperidin-1-ylsulfonylphenyl)quinoline-4-carboxamide
CID 108802533
N-[3-(1,3-dithiolan-2-yl)phenyl]-7-fluoro-2-methylquinoline-4-carboxamide
CID 55607065
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-benzothiophene-2-carboxamide
CID 32999319
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 46690874
6-methyl-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]pyridine-2-carboxamide
CID 60581974
3-(4-ethylpiperazin-1-yl)sulfonyl-N-(4-methylphenyl)benzamide
CID 109064326
2-methyl-N-(3-sulfamoylphenyl)quinoline-4-carboxamide
CID 9413123
7-fluoro-N-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]-2-methylquinoline-4-carboxamide
CID 56530756

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide?
The IUPAC name of N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide (CID 46686688) is N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide.
What is the SMILES notation for N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide?
The canonical SMILES for N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide is CCN1CCN(S(=O)(=O)c2cccc(NC(=O)c3cc(C)nc4cc(F)ccc34)c2)CC1.
What is the InChIKey of N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide?
The InChIKey is MTEXVFXKSPWPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-3-27-9-11-28(12-10-27)32(30,31)19-6-4-5-18(15-19)26-23(29)21-13-16(2)25-22-14-17(24)7-8-20(21)22/h4-8,13-15H,3,9-12H2,1-2H3,(H,26,29).
What are the key properties of N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide?
N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide has a molecular weight of 456.54 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethylpiperazin-1-yl)sulfonylphenyl]-7-fluoro-2-methylquinoline-4-carboxamide is sourced from PubChem (CID 46686688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).