4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid

C19H20F2N2O3S — CID 130340531

IUPAC4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid
SMILESCc1cc(SNc2cc(F)c(C(=O)O)cc2F)ccc1C(=O)NC(C)(C)C
InChIInChI=1S/C19H20F2N2O3S/c1-10-7-11(5-6-12(10)17(24)22-19(2,3)4)27-23-16-9-14(20)13(18(25)26)8-15(16)21/h5-9,23H,1-4H3,(H,22,24)(H,25,26)
InChIKeyVTEDWQJJNHLJHY-UHFFFAOYSA-N
MW394.44 g/mol
LogP4.62
Rot. Bonds5

About 4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid

4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid (PubChem CID 130340531) has the molecular formula C19H20F2N2O3S and a molecular weight of 394.44 g/mol. Its IUPAC name is 4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid
PubChem CID130340531
Molecular FormulaC19H20F2N2O3S
Molecular Weight394.44 g/mol
Exact Mass394.12
IUPAC Name4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid
SMILESCc1cc(SNc2cc(F)c(C(=O)O)cc2F)ccc1C(=O)NC(C)(C)C
InChIInChI=1S/C19H20F2N2O3S/c1-10-7-11(5-6-12(10)17(24)22-19(2,3)4)27-23-16-9-14(20)13(18(25)26)8-15(16)21/h5-9,23H,1-4H3,(H,22,24)(H,25,26)
InChIKeyVTEDWQJJNHLJHY-UHFFFAOYSA-N
XLogP4.62
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-4-chloro-2-methylbenzamide
CID 59804554
2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid
CID 130323769
4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid
CID 170203388
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
4-tert-butylsulfanyl-2-methylbenzoic acid
CID 81293487
1-N,2-N,4-N,5-N-tetratert-butylbenzene-1,2,4,5-tetracarboxamide
CID 141420303
4-[(4-carboxy-3-fluorophenyl)disulfanyl]-2-fluorobenzoic acid
CID 11221543
3-[(2-fluoro-4-hydroxybenzoyl)amino]-4-methylbenzoic acid
CID 107674656
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
2-methyl-4-naphthalen-2-ylsulfanylbenzoic acid
CID 81285230
4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371
9,10-bis(tert-butylcarbamoyl)perylene-3,4-dicarboxylic acid
CID 87756017

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid?
The IUPAC name of 4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid (CID 130340531) is 4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid.
What is the SMILES notation for 4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid?
The canonical SMILES for 4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid is Cc1cc(SNc2cc(F)c(C(=O)O)cc2F)ccc1C(=O)NC(C)(C)C.
What is the InChIKey of 4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid?
The InChIKey is VTEDWQJJNHLJHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3S/c1-10-7-11(5-6-12(10)17(24)22-19(2,3)4)27-23-16-9-14(20)13(18(25)26)8-15(16)21/h5-9,23H,1-4H3,(H,22,24)(H,25,26).
What are the key properties of 4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid?
4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid has a molecular weight of 394.44 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid is sourced from PubChem (CID 130340531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).