5-[[[4-[(2-phenylphenyl)sulfinylamino]phenyl]carbamoylamino]methyl]furan-3-carboxylic acid

C25H21N3O5S — CID 118568165

IUPAC5-[[[4-[(2-phenylphenyl)sulfinylamino]phenyl]carbamoylamino]methyl]furan-3-carboxylic acid
SMILESO=C(NCc1cc(C(=O)O)co1)Nc1ccc(NS(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C25H21N3O5S/c29-24(30)18-14-21(33-16-18)15-26-25(31)27-19-10-12-20(13-11-19)28-34(32)23-9-5-4-8-22(23)17-6-2-1-3-7-17/h1-14,16,28H,15H2,(H,29,30)(H2,26,27,31)
InChIKeyAZDFNWLNNLDPFS-UHFFFAOYSA-N
MW475.53 g/mol
LogP5.10
Rot. Bonds8

About 5-[[[4-[(2-phenylphenyl)sulfinylamino]phenyl]carbamoylamino]methyl]furan-3-carboxylic acid

5-[[[4-[(2-phenylphenyl)sulfinylamino]phenyl]carbamoylamino]methyl]furan-3-carboxylic acid (PubChem CID 118568165) has the molecular formula C25H21N3O5S and a molecular weight of 475.53 g/mol. Its IUPAC name is 5-[[[4-[(2-phenylphenyl)sulfinylamino]phenyl]carbamoylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[4-[(2-phenylphenyl)sulfinylamino]phenyl]carbamoylamino]methyl]furan-3-carboxylic acid
PubChem CID118568165
Molecular FormulaC25H21N3O5S
Molecular Weight475.53 g/mol
Exact Mass475.12
IUPAC Name5-[[[4-[(2-phenylphenyl)sulfinylamino]phenyl]carbamoylamino]methyl]furan-3-carboxylic acid
SMILESO=C(NCc1cc(C(=O)O)co1)Nc1ccc(NS(=O)c2ccccc2-c2ccccc2)cc1
InChIInChI=1S/C25H21N3O5S/c29-24(30)18-14-21(33-16-18)15-26-25(31)27-19-10-12-20(13-11-19)28-34(32)23-9-5-4-8-22(23)17-6-2-1-3-7-17/h1-14,16,28H,15H2,(H,29,30)(H2,26,27,31)
InChIKeyAZDFNWLNNLDPFS-UHFFFAOYSA-N
XLogP5.10
TPSA120.67 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfinylamino]phenyl]urea;hydrate
CID 162310749
1-[4-[[2-(4-methylsulfanylphenyl)phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 118568239
1-[4-[[2-[4-[methyl(sulfanyl)amino]phenyl]phenyl]sulfinylamino]phenyl]-3-(pyridin-3-ylmethyl)urea
CID 88907312
5-[(2-methylphenyl)sulfinylmethyl]furan-3-carboxylic acid
CID 55054224
4-(anthracen-9-ylmethylcarbamoylamino)benzoic acid
CID 129118450
N-[4-[4-(2-chlorophenyl)-2-oxobutyl]phenyl]-2-phenylbenzenesulfinamide;hydrate
CID 158481589
1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfanylamino]phenyl]urea
CID 123234862
5-(hydroxymethyl)furan-3-carboxylic acid
CID 15422126
1-[(3,5-dichlorophenyl)methyl]-3-[4-[(2-phenylphenyl)sulfonylamino]phenyl]urea
CID 71140307
tert-butyl N-[[3-[[[4-[(2-phenylphenyl)sulfonylamino]phenyl]carbamoylamino]methyl]phenyl]methyl]carbamate
CID 149433895
5-[[4-(dimethylamino)anilino]methyl]furan-3-carboxylic acid
CID 104608239
5-[(4-methoxyanilino)methyl]furan-3-carboxylic acid
CID 113432435

Frequently Asked Questions

What is the IUPAC name of 5-[[[4-[(2-phenylphenyl)sulfinylamino]phenyl]carbamoylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[[4-[(2-phenylphenyl)sulfinylamino]phenyl]carbamoylamino]methyl]furan-3-carboxylic acid (CID 118568165) is 5-[[[4-[(2-phenylphenyl)sulfinylamino]phenyl]carbamoylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[[4-[(2-phenylphenyl)sulfinylamino]phenyl]carbamoylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[[4-[(2-phenylphenyl)sulfinylamino]phenyl]carbamoylamino]methyl]furan-3-carboxylic acid is O=C(NCc1cc(C(=O)O)co1)Nc1ccc(NS(=O)c2ccccc2-c2ccccc2)cc1.
What is the InChIKey of 5-[[[4-[(2-phenylphenyl)sulfinylamino]phenyl]carbamoylamino]methyl]furan-3-carboxylic acid?
The InChIKey is AZDFNWLNNLDPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O5S/c29-24(30)18-14-21(33-16-18)15-26-25(31)27-19-10-12-20(13-11-19)28-34(32)23-9-5-4-8-22(23)17-6-2-1-3-7-17/h1-14,16,28H,15H2,(H,29,30)(H2,26,27,31).
What are the key properties of 5-[[[4-[(2-phenylphenyl)sulfinylamino]phenyl]carbamoylamino]methyl]furan-3-carboxylic acid?
5-[[[4-[(2-phenylphenyl)sulfinylamino]phenyl]carbamoylamino]methyl]furan-3-carboxylic acid has a molecular weight of 475.53 g/mol, XLogP of 5.10, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[4-[(2-phenylphenyl)sulfinylamino]phenyl]carbamoylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 118568165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).