2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid

C18H16F2N2O4S — CID 130323769

IUPAC2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid
SMILESCOC1(C(=O)Nc2ccc(SNc3cc(F)c(C(=O)O)cc3F)cc2)CC1
InChIInChI=1S/C18H16F2N2O4S/c1-26-18(6-7-18)17(25)21-10-2-4-11(5-3-10)27-22-15-9-13(19)12(16(23)24)8-14(15)20/h2-5,8-9,22H,6-7H2,1H3,(H,21,25)(H,23,24)
InChIKeyRGYHFFYJQACRPA-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.90
Rot. Bonds7

About 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid

2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid (PubChem CID 130323769) has the molecular formula C18H16F2N2O4S and a molecular weight of 394.40 g/mol. Its IUPAC name is 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid.

Molecular Properties

Compound Name2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid
PubChem CID130323769
Molecular FormulaC18H16F2N2O4S
Molecular Weight394.40 g/mol
Exact Mass394.08
IUPAC Name2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid
SMILESCOC1(C(=O)Nc2ccc(SNc3cc(F)c(C(=O)O)cc3F)cc2)CC1
InChIInChI=1S/C18H16F2N2O4S/c1-26-18(6-7-18)17(25)21-10-2-4-11(5-3-10)27-22-15-9-13(19)12(16(23)24)8-14(15)20/h2-5,8-9,22H,6-7H2,1H3,(H,21,25)(H,23,24)
InChIKeyRGYHFFYJQACRPA-UHFFFAOYSA-N
XLogP3.90
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfonylamino]benzoic acid
CID 130296873
4-[[4-[amino-[(Z)-2-aminobut-1-enyl]amino]phenyl]sulfanylamino]-2,5-difluorobenzoic acid
CID 170203388
4-[[4-(tert-butylcarbamoyl)-3-methylphenyl]sulfanylamino]-2,5-difluorobenzoic acid
CID 130340531
4-methoxy-N-[4-(4-methoxyphenyl)sulfanylphenyl]piperidine-4-carboxamide
CID 119773920
N-(4-chlorophenyl)-4-methoxypiperidine-4-carboxamide
CID 119671235
4-[(3-aminooxolane-3-carbonyl)amino]-2-fluorobenzoic acid
CID 103869180
N-(4-fluoro-3-methylphenyl)-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119707232
2,5-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 122204937
4-methoxy-N-(4-methoxyphenyl)piperidine-4-carboxamide;hydrochloride
CID 119671002
N-(3-bromo-4-fluorophenyl)-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119708380
N-(3-fluoro-4-methoxyphenyl)-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119705693
N-(4-chloro-3-fluorophenyl)-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 119708344

Frequently Asked Questions

What is the IUPAC name of 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid?
The IUPAC name of 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid (CID 130323769) is 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid.
What is the SMILES notation for 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid?
The canonical SMILES for 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid is COC1(C(=O)Nc2ccc(SNc3cc(F)c(C(=O)O)cc3F)cc2)CC1.
What is the InChIKey of 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid?
The InChIKey is RGYHFFYJQACRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O4S/c1-26-18(6-7-18)17(25)21-10-2-4-11(5-3-10)27-22-15-9-13(19)12(16(23)24)8-14(15)20/h2-5,8-9,22H,6-7H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid?
2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid has a molecular weight of 394.40 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-difluoro-4-[[4-[(1-methoxycyclopropanecarbonyl)amino]phenyl]sulfanylamino]benzoic acid is sourced from PubChem (CID 130323769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).