2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid

C22H20N2O3S2 — CID 166899609

IUPAC2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid
SMILESCN(Sc1ccc(NC(=O)c2ccc(SCC(=O)O)cc2)cc1)c1ccccc1
InChIInChI=1S/C22H20N2O3S2/c1-24(18-5-3-2-4-6-18)29-20-13-9-17(10-14-20)23-22(27)16-7-11-19(12-8-16)28-15-21(25)26/h2-14H,15H2,1H3,(H,23,27)(H,25,26)
InChIKeyITIRMXGVMFLHIN-UHFFFAOYSA-N
MW424.55 g/mol
LogP5.26
Rot. Bonds8

About 2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid

2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid (PubChem CID 166899609) has the molecular formula C22H20N2O3S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid
PubChem CID166899609
Molecular FormulaC22H20N2O3S2
Molecular Weight424.55 g/mol
Exact Mass424.09
IUPAC Name2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid
SMILESCN(Sc1ccc(NC(=O)c2ccc(SCC(=O)O)cc2)cc1)c1ccccc1
InChIInChI=1S/C22H20N2O3S2/c1-24(18-5-3-2-4-6-18)29-20-13-9-17(10-14-20)23-22(27)16-7-11-19(12-8-16)28-15-21(25)26/h2-14H,15H2,1H3,(H,23,27)(H,25,26)
InChIKeyITIRMXGVMFLHIN-UHFFFAOYSA-N
XLogP5.26
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.55
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-N-(4-phenacylsulfanylphenyl)benzamide
CID 19629302
N-[4-[2-(4-methoxyphenyl)sulfanylacetyl]phenyl]benzamide
CID 8673492
S-[4-[(4-benzamidobenzoyl)amino]phenyl] N,N-dimethylcarbamothioate
CID 56529461
4-(4-methoxy-N-methylanilino)sulfanyl-N-(3-methoxyphenyl)benzamide
CID 139505953
2-(4-acetamidophenyl)sulfanyl-N-ethyl-N-phenylacetamide
CID 42970232
4-fluoro-N-[4-[2-(4-methylphenyl)-2-oxoethyl]sulfanylphenyl]benzamide
CID 19629433
2-[4-(2-methylpropanoylamino)phenyl]sulfanylacetic acid
CID 59082373
N-[4-[(N-methylanilino)methyl]phenyl]benzamide
CID 170063802
4-N-ethyl-1-N,4-N-diphenylbenzene-1,4-dicarboxamide
CID 109049216
N-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]benzamide
CID 3731209
N-[4-(2-carbazol-9-yl-2-oxoethyl)sulfanylphenyl]-4-fluorobenzamide
CID 22783049
4-[(N-methylsulfonylanilino)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 28589870

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid?
The IUPAC name of 2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid (CID 166899609) is 2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid.
What is the SMILES notation for 2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid?
The canonical SMILES for 2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid is CN(Sc1ccc(NC(=O)c2ccc(SCC(=O)O)cc2)cc1)c1ccccc1.
What is the InChIKey of 2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid?
The InChIKey is ITIRMXGVMFLHIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S2/c1-24(18-5-3-2-4-6-18)29-20-13-9-17(10-14-20)23-22(27)16-7-11-19(12-8-16)28-15-21(25)26/h2-14H,15H2,1H3,(H,23,27)(H,25,26).
What are the key properties of 2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid?
2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid has a molecular weight of 424.55 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(N-methylanilino)sulfanylphenyl]carbamoyl]phenyl]sulfanylacetic acid is sourced from PubChem (CID 166899609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).