3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid

C24H31FN2O5S — CID 123423099

IUPAC3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid
SMILESCCN(CC)CCCc1cc(F)ccc1S(=O)(=O)Nc1ccc(C2CC2)c(OC)c1C(=O)O
InChIInChI=1S/C24H31FN2O5S/c1-4-27(5-2)14-6-7-17-15-18(25)10-13-21(17)33(30,31)26-20-12-11-19(16-8-9-16)23(32-3)22(20)24(28)29/h10-13,15-16,26H,4-9,14H2,1-3H3,(H,28,29)
InChIKeyOAKOMUFPULFPKP-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.49
Rot. Bonds12

About 3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid

3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid (PubChem CID 123423099) has the molecular formula C24H31FN2O5S and a molecular weight of 478.59 g/mol. Its IUPAC name is 3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid
PubChem CID123423099
Molecular FormulaC24H31FN2O5S
Molecular Weight478.59 g/mol
Exact Mass478.19
IUPAC Name3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid
SMILESCCN(CC)CCCc1cc(F)ccc1S(=O)(=O)Nc1ccc(C2CC2)c(OC)c1C(=O)O
InChIInChI=1S/C24H31FN2O5S/c1-4-27(5-2)14-6-7-17-15-18(25)10-13-21(17)33(30,31)26-20-12-11-19(16-8-9-16)23(32-3)22(20)24(28)29/h10-13,15-16,26H,4-9,14H2,1-3H3,(H,28,29)
InChIKeyOAKOMUFPULFPKP-UHFFFAOYSA-N
XLogP4.49
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethyl-6-[[4-fluoro-2-[4-(2-methylpyrrolidin-1-yl)butyl]phenyl]sulfonylamino]-2-methoxybenzoic acid
CID 68864186
tert-butyl 3-[[2-[(4-cyclopropyl-3-methoxy-2-methoxycarbonylphenyl)sulfamoyl]-5-fluorophenyl]methoxy]pyrrolidine-1-carboxylate
CID 123137956
6-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-3-ethyl-2-methoxybenzoic acid
CID 23647784
N-[(3aS,9bS)-6-(dihydroxymethyl)-2,3a,4,9b-tetrahydro-1H-furo[2,3-c]chromen-7-yl]-2-[3-(diethylamino)propyl]-4-fluorobenzenesulfonamide
CID 126763751
7-[[2-[(Z)-4-(diethylamino)but-1-enyl]-4-fluorophenyl]sulfonylamino]-3,4-dimethyl-3,4-dihydro-2H-chromene-8-carboxylic acid
CID 89182943
2-[[2-[3-(diethylamino)propylamino]-5-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 11627073
2-[[2-[4-(diethylamino)butylcarbamoyl]-4-fluorophenyl]sulfonylamino]-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid
CID 68863110
(1aS,7bR)-5-[[2-[(1-ethylpiperidin-4-yl)methyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470569
methyl (1aR,7bS)-5-[[2-[2-(diethylaminomethyl)cyclopropyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
CID 90131035
(1aS,7bR)-5-[[2-[3-(azetidin-1-yl)propyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71471265
2-[2-[[(1aR,7bS)-4-methoxycarbonyl-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-5-yl]sulfamoyl]-5-fluorophenyl]acetic acid
CID 90130986
(1aR,7bS)-5-[[2-[(Z)-3-(diethylamino)prop-1-enyl]-4-fluorophenyl]sulfonylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylic acid
CID 71470743

Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid?
The IUPAC name of 3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid (CID 123423099) is 3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid.
What is the SMILES notation for 3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid?
The canonical SMILES for 3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid is CCN(CC)CCCc1cc(F)ccc1S(=O)(=O)Nc1ccc(C2CC2)c(OC)c1C(=O)O.
What is the InChIKey of 3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid?
The InChIKey is OAKOMUFPULFPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN2O5S/c1-4-27(5-2)14-6-7-17-15-18(25)10-13-21(17)33(30,31)26-20-12-11-19(16-8-9-16)23(32-3)22(20)24(28)29/h10-13,15-16,26H,4-9,14H2,1-3H3,(H,28,29).
What are the key properties of 3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid?
3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid has a molecular weight of 478.59 g/mol, XLogP of 4.49, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-6-[[2-[3-(diethylamino)propyl]-4-fluorophenyl]sulfonylamino]-2-methoxybenzoic acid is sourced from PubChem (CID 123423099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).