methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate

C14H18FNO4S — CID 102919539

IUPACmethyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate
SMILESCCN(CC1CC1)S(=O)(=O)c1cc(F)ccc1C(=O)OC
InChIInChI=1S/C14H18FNO4S/c1-3-16(9-10-4-5-10)21(18,19)13-8-11(15)6-7-12(13)14(17)20-2/h6-8,10H,3-5,9H2,1-2H3
InChIKeyWCKKADICDAOXGI-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.03
Rot. Bonds6

About methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate

methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate (PubChem CID 102919539) has the molecular formula C14H18FNO4S and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate
PubChem CID102919539
Molecular FormulaC14H18FNO4S
Molecular Weight315.37 g/mol
Exact Mass315.09
IUPAC Namemethyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate
SMILESCCN(CC1CC1)S(=O)(=O)c1cc(F)ccc1C(=O)OC
InChIInChI=1S/C14H18FNO4S/c1-3-16(9-10-4-5-10)21(18,19)13-8-11(15)6-7-12(13)14(17)20-2/h6-8,10H,3-5,9H2,1-2H3
InChIKeyWCKKADICDAOXGI-UHFFFAOYSA-N
XLogP2.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzoic acid, 2-(aminosulfonyl)-, methyl ester
CID 42546
Benzoic acid, 2-(isocyanatosulfonyl)-, methyl ester
CID 156281
4-((Dibutylamino)sulfonyl)benzoic acid
CID 11032
2-Fluoro-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoic acid
CID 3235624
Probenecid sodium
CID 23662399
1-(4-(Ethoxycarbonyl)benzenesulfonyl)piperidine-4-carboxylic acid
CID 2405280
4-(Azepane-1-sulfonyl)-benzoic acid methyl ester
CID 648590
1-(4-Ethoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 651852
1-(4-Methoxycarbonyl-benzenesulfonyl)-piperidine-4-carboxylic acid ethyl ester
CID 653545
Methyl 2-fluoro-5-[(4-methylpiperidin-1-yl)sulfonyl]benzoate
CID 3238512
Methyl 2-{[4-(azetidine-1-carbonyl)piperidin-1-yl]sulfonyl}benzoate
CID 9439545
Methyl 3-[(4-methyl-1-piperidinyl)sulfonyl]benzoate
CID 793741

Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate?
The IUPAC name of methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate (CID 102919539) is methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate is CCN(CC1CC1)S(=O)(=O)c1cc(F)ccc1C(=O)OC.
What is the InChIKey of methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate?
The InChIKey is WCKKADICDAOXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO4S/c1-3-16(9-10-4-5-10)21(18,19)13-8-11(15)6-7-12(13)14(17)20-2/h6-8,10H,3-5,9H2,1-2H3.
What are the key properties of methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate?
methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate has a molecular weight of 315.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclopropylmethyl(ethyl)sulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 102919539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).