2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene

C25H17ClFN2O4S- — CID 175114942

IUPAC2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene
SMILESO=C(Nc1ccc(O)c(N(c2ccc(F)cc2)S(=O)[O-])c1)c1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C25H18ClFN2O4S/c26-22-14-17(6-12-21(22)16-4-2-1-3-5-16)25(31)28-19-9-13-24(30)23(15-19)29(34(32)33)20-10-7-18(27)8-11-20/h1-15,30H,(H,28,31)(H,32,33)/p-1
InChIKeyIBUGSBJPGOUWIR-UHFFFAOYSA-M
MW495.94 g/mol
LogP6.04
Rot. Bonds6

About 2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene

2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene (PubChem CID 175114942) has the molecular formula C25H17ClFN2O4S- and a molecular weight of 495.94 g/mol. Its IUPAC name is 2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene.

Molecular Properties

Compound Name2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene
PubChem CID175114942
Molecular FormulaC25H17ClFN2O4S-
Molecular Weight495.94 g/mol
Exact Mass495.06
IUPAC Name2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene
SMILESO=C(Nc1ccc(O)c(N(c2ccc(F)cc2)S(=O)[O-])c1)c1ccc(-c2ccccc2)c(Cl)c1
InChIInChI=1S/C25H18ClFN2O4S/c26-22-14-17(6-12-21(22)16-4-2-1-3-5-16)25(31)28-19-9-13-24(30)23(15-19)29(34(32)33)20-10-7-18(27)8-11-20/h1-15,30H,(H,28,31)(H,32,33)/p-1
InChIKeyIBUGSBJPGOUWIR-UHFFFAOYSA-M
XLogP6.04
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.94
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine
CID 175109827
1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene
CID 175111183
1-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene
CID 175111184
1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene
CID 175108084
3-bromo-N-[3-[(4-fluorophenyl)sulfonylamino]-4-hydroxyphenyl]-4-phenylbenzamide
CID 175110326
3-chloro-N-(4-chloro-3-hydroxyphenyl)-4-hydroxybenzamide
CID 64788669
4-bromo-3-chloro-N-(3-fluoro-4-hydroxyphenyl)benzamide
CID 81295822
4-fluoro-N-[2-[(4-fluorobenzoyl)amino]-6,12-diphenylbenzo[c][1,5]benzodiazocin-8-yl]benzamide
CID 3993300
3-chloro-N-(3-chloro-5-fluorophenyl)-4-hydroxybenzamide
CID 107366859
N-(3-chloro-4-fluorophenyl)-6-oxo-5-phenyl-1H-pyridine-3-carboxamide
CID 110683825
3-[[4-[3-(4-fluorophenyl)-N-sulfinatoanilino]benzoyl]amino]-5-methyl-1,2-oxazole
CID 68941422
4-chloro-N-(4-fluorophenyl)-3-methylbenzamide
CID 122630273

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene?
The IUPAC name of 2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene (CID 175114942) is 2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene.
What is the SMILES notation for 2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene?
The canonical SMILES for 2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene is O=C(Nc1ccc(O)c(N(c2ccc(F)cc2)S(=O)[O-])c1)c1ccc(-c2ccccc2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene?
The InChIKey is IBUGSBJPGOUWIR-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H18ClFN2O4S/c26-22-14-17(6-12-21(22)16-4-2-1-3-5-16)25(31)28-19-9-13-24(30)23(15-19)29(34(32)33)20-10-7-18(27)8-11-20/h1-15,30H,(H,28,31)(H,32,33)/p-1.
What are the key properties of 2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene?
2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene has a molecular weight of 495.94 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene is sourced from PubChem (CID 175114942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).