1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene

C25H19F2N3O6S2 — CID 175108084

IUPAC1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene
SMILESNS(=O)(=O)c1cc(-c2ccc(C(=O)Nc3ccc(O)c(N(c4ccc(F)cc4)S(=O)O)c3)cc2)ccc1F
InChIInChI=1S/C25H19F2N3O6S2/c26-18-6-9-20(10-7-18)30(37(33)34)22-14-19(8-12-23(22)31)29-25(32)16-3-1-15(2-4-16)17-5-11-21(27)24(13-17)38(28,35)36/h1-14,31H,(H,29,32)(H,33,34)(H2,28,35,36)
InChIKeyYTPRMKYPBJYHSF-UHFFFAOYSA-N
MW559.57 g/mol
LogP4.51
Rot. Bonds7

About 1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene

1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene (PubChem CID 175108084) has the molecular formula C25H19F2N3O6S2 and a molecular weight of 559.57 g/mol. Its IUPAC name is 1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene.

Molecular Properties

Compound Name1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene
PubChem CID175108084
Molecular FormulaC25H19F2N3O6S2
Molecular Weight559.57 g/mol
Exact Mass559.07
IUPAC Name1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene
SMILESNS(=O)(=O)c1cc(-c2ccc(C(=O)Nc3ccc(O)c(N(c4ccc(F)cc4)S(=O)O)c3)cc2)ccc1F
InChIInChI=1S/C25H19F2N3O6S2/c26-18-6-9-20(10-7-18)30(37(33)34)22-14-19(8-12-23(22)31)29-25(32)16-3-1-15(2-4-16)17-5-11-21(27)24(13-17)38(28,35)36/h1-14,31H,(H,29,32)(H,33,34)(H2,28,35,36)
InChIKeyYTPRMKYPBJYHSF-UHFFFAOYSA-N
XLogP4.51
TPSA150.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.57
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene
CID 175111184
2-[4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]pyrimidine
CID 175109827
2-chloro-4-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-1-phenylbenzene
CID 175114942
1-[[3-(4-fluoro-N-sulfinatoanilino)-4-hydroxyphenyl]carbamoyl]-4-phenyl-2-(trifluoromethyl)benzene
CID 175111183
2-[(4-amino-4-oxobutyl)-sulfinoamino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
CID 175113294
1-hydroxy-2-[2-(methanesulfonamido)ethyl-sulfinoamino]-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
CID 175109820
N-(4-fluorophenyl)-4-methyl-3-sulfamoylbenzamide
CID 9070427
2-[2-acetamidoethyl(sulfino)amino]-1-hydroxy-4-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzene
CID 175391211
N-(3-fluoro-4-sulfamoylphenyl)benzamide
CID 43246704
4-chloro-N-(3-methyl-4-sulfamoylphenyl)benzamide
CID 43246597
4-[3-[(4-fluorobenzoyl)amino]phenyl]-N-hydroxybenzamide
CID 10308934
N-(4-fluorophenyl)-4-[methyl(methylsulfonyl)amino]benzamide
CID 900640

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene?
The IUPAC name of 1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene (CID 175108084) is 1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene.
What is the SMILES notation for 1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene?
The canonical SMILES for 1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene is NS(=O)(=O)c1cc(-c2ccc(C(=O)Nc3ccc(O)c(N(c4ccc(F)cc4)S(=O)O)c3)cc2)ccc1F.
What is the InChIKey of 1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene?
The InChIKey is YTPRMKYPBJYHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O6S2/c26-18-6-9-20(10-7-18)30(37(33)34)22-14-19(8-12-23(22)31)29-25(32)16-3-1-15(2-4-16)17-5-11-21(27)24(13-17)38(28,35)36/h1-14,31H,(H,29,32)(H,33,34)(H2,28,35,36).
What are the key properties of 1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene?
1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene has a molecular weight of 559.57 g/mol, XLogP of 4.51, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-[[3-(4-fluoro-N-sulfinoanilino)-4-hydroxyphenyl]carbamoyl]phenyl]-2-sulfamoylbenzene is sourced from PubChem (CID 175108084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).