8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline

C27H23FN5O4S- — CID 174647379

IUPAC8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline
SMILESO=C(Nc1ccccc1F)N1CCN(C(=O)c2ccc(N(c3cccc4cccnc34)S(=O)[O-])cc2)CC1
InChIInChI=1S/C27H24FN5O4S/c28-22-7-1-2-8-23(22)30-27(35)32-17-15-31(16-18-32)26(34)20-10-12-21(13-11-20)33(38(36)37)24-9-3-5-19-6-4-14-29-25(19)24/h1-14H,15-18H2,(H,30,35)(H,36,37)/p-1
InChIKeyATZMCQDGURNJCS-UHFFFAOYSA-M
MW532.58 g/mol
LogP4.30
Rot. Bonds5

About 8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline

8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline (PubChem CID 174647379) has the molecular formula C27H23FN5O4S- and a molecular weight of 532.58 g/mol. Its IUPAC name is 8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline.

Molecular Properties

Compound Name8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline
PubChem CID174647379
Molecular FormulaC27H23FN5O4S-
Molecular Weight532.58 g/mol
Exact Mass532.15
IUPAC Name8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline
SMILESO=C(Nc1ccccc1F)N1CCN(C(=O)c2ccc(N(c3cccc4cccnc34)S(=O)[O-])cc2)CC1
InChIInChI=1S/C27H24FN5O4S/c28-22-7-1-2-8-23(22)30-27(35)32-17-15-31(16-18-32)26(34)20-10-12-21(13-11-20)33(38(36)37)24-9-3-5-19-6-4-14-29-25(19)24/h1-14H,15-18H2,(H,30,35)(H,36,37)/p-1
InChIKeyATZMCQDGURNJCS-UHFFFAOYSA-M
XLogP4.30
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

8-[4-[4-[(2-chlorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinoanilino]quinoline
CID 174659083
8-[N-sulfino-4-[4-[[4-(trifluoromethyl)phenyl]carbamoyl]piperazine-1-carbonyl]anilino]quinoline
CID 174647355
4-(3,4-dimethoxybenzoyl)-N-quinolin-8-ylpiperazine-1-carboxamide
CID 55695804
4-cyclopropyl-N-quinolin-8-ylpiperazine-1-carboxamide
CID 113103496
4-[4-(dimethylamino)phenyl]-N-quinolin-8-ylpiperazine-1-carboxamide
CID 113114415
N-(4-cyclopenta-2,4-dien-1-yl-2-fluorophenyl)-4-[4-(quinolin-8-ylsulfonylamino)benzoyl]piperazine-1-carboxamide
CID 163940422
1-(4-fluorobenzoyl)-N-quinolin-8-ylpiperidine-4-carboxamide
CID 26123213
N-(2-fluorophenyl)-3-[methylsulfonyl(quinolin-8-yl)amino]propanamide
CID 113146292
4-[4-[methyl(pyridin-4-yl)amino]benzoyl]-N-(2-methylsulfanylphenyl)piperazine-1-carboxamide
CID 58899705
1-N-(2-fluorophenyl)-1-N'-quinolin-8-ylcyclopropane-1,1-dicarboxamide
CID 108982341
4-[4-(dimethylamino)phenyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 113112737
[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042836

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline?
The IUPAC name of 8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline (CID 174647379) is 8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline.
What is the SMILES notation for 8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline?
The canonical SMILES for 8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline is O=C(Nc1ccccc1F)N1CCN(C(=O)c2ccc(N(c3cccc4cccnc34)S(=O)[O-])cc2)CC1.
What is the InChIKey of 8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline?
The InChIKey is ATZMCQDGURNJCS-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H24FN5O4S/c28-22-7-1-2-8-23(22)30-27(35)32-17-15-31(16-18-32)26(34)20-10-12-21(13-11-20)33(38(36)37)24-9-3-5-19-6-4-14-29-25(19)24/h1-14H,15-18H2,(H,30,35)(H,36,37)/p-1.
What are the key properties of 8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline?
8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline has a molecular weight of 532.58 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-[(2-fluorophenyl)carbamoyl]piperazine-1-carbonyl]-N-sulfinatoanilino]quinoline is sourced from PubChem (CID 174647379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).