4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid

C21H18N2O4S — CID 71811804

IUPAC4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid
SMILESCOc1ccccc1NC(=O)c1c(N)cccc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H18N2O4S/c1-27-17-7-3-2-6-16(17)23-20(24)19-15(22)5-4-8-18(19)28-14-11-9-13(10-12-14)21(25)26/h2-12H,22H2,1H3,(H,23,24)(H,25,26)
InChIKeyHHNXXHUHODEFII-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.38
Rot. Bonds6

About 4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid

4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid (PubChem CID 71811804) has the molecular formula C21H18N2O4S and a molecular weight of 394.45 g/mol. Its IUPAC name is 4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid.

Molecular Properties

Compound Name4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid
PubChem CID71811804
Molecular FormulaC21H18N2O4S
Molecular Weight394.45 g/mol
Exact Mass394.10
IUPAC Name4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid
SMILESCOc1ccccc1NC(=O)c1c(N)cccc1Sc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H18N2O4S/c1-27-17-7-3-2-6-16(17)23-20(24)19-15(22)5-4-8-18(19)28-14-11-9-13(10-12-14)21(25)26/h2-12H,22H2,1H3,(H,23,24)(H,25,26)
InChIKeyHHNXXHUHODEFII-UHFFFAOYSA-N
XLogP4.38
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2-methoxyphenyl)-6-pyridin-4-ylsulfanylbenzamide
CID 155516174
2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid
CID 118387004
[2-[[2-amino-6-(4-aminophenyl)sulfanylbenzoyl]amino]phenyl] methanesulfonate
CID 139439223
2-amino-6-methoxy-N-(2-methylsulfanylphenyl)benzamide
CID 81420850
2-amino-6-bromo-N-(2-methoxyphenyl)benzamide
CID 118386970
2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride
CID 141328022
4-(2-fluoro-3-methoxyphenyl)sulfanylbenzoic acid
CID 154448195
2-amino-6-methoxy-N-(2-methylphenyl)benzamide
CID 81410704
2-[(2-aminoacetyl)amino]-N-(2-methoxyphenyl)-6-(4-methylphenyl)sulfonylbenzamide;2-[(2-aminoacetyl)amino]-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;2-amino-N-(2-methoxyphenyl)-6-(4-methylphenyl)sulfonylbenzamide;2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;dihydrochloride
CID 162240361
2-[(2-methoxyphenyl)carbamoyl]benzoic acid
CID 762850
4-[(2-methoxyphenyl)carbamoylamino]benzoic acid
CID 853793
N-(2-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1317590

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid?
The IUPAC name of 4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid (CID 71811804) is 4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid.
What is the SMILES notation for 4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid?
The canonical SMILES for 4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid is COc1ccccc1NC(=O)c1c(N)cccc1Sc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid?
The InChIKey is HHNXXHUHODEFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O4S/c1-27-17-7-3-2-6-16(17)23-20(24)19-15(22)5-4-8-18(19)28-14-11-9-13(10-12-14)21(25)26/h2-12H,22H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid?
4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid has a molecular weight of 394.45 g/mol, XLogP of 4.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-2-[(2-methoxyphenyl)carbamoyl]phenyl]sulfanylbenzoic acid is sourced from PubChem (CID 71811804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).