3-[[(2R)-5-(diethylazaniumyl)pentan-2-yl]sulfamoyl]-4,5-dimethylbenzoate

C18H30N2O4S — CID 7516518

IUPAC3-[[(2R)-5-(diethylazaniumyl)pentan-2-yl]sulfamoyl]-4,5-dimethylbenzoate
SMILESCC[NH+](CC)CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C
InChIInChI=1S/C18H30N2O4S/c1-6-20(7-2)10-8-9-14(4)19-25(23,24)17-12-16(18(21)22)11-13(3)15(17)5/h11-12,14,19H,6-10H2,1-5H3,(H,21,22)/t14-/m1/s1
InChIKeyGHIIVVBDXXRKJS-CQSZACIVSA-N
MW370.52 g/mol
LogP0.04
Rot. Bonds10

About 3-[[(2R)-5-(diethylazaniumyl)pentan-2-yl]sulfamoyl]-4,5-dimethylbenzoate

3-[[(2R)-5-(diethylazaniumyl)pentan-2-yl]sulfamoyl]-4,5-dimethylbenzoate (PubChem CID 7516518) has the molecular formula C18H30N2O4S and a molecular weight of 370.52 g/mol. Its IUPAC name is 3-[[(2R)-5-(diethylazaniumyl)pentan-2-yl]sulfamoyl]-4,5-dimethylbenzoate.

Molecular Properties

Compound Name3-[[(2R)-5-(diethylazaniumyl)pentan-2-yl]sulfamoyl]-4,5-dimethylbenzoate
PubChem CID7516518
Molecular FormulaC18H30N2O4S
Molecular Weight370.52 g/mol
Exact Mass370.19
IUPAC Name3-[[(2R)-5-(diethylazaniumyl)pentan-2-yl]sulfamoyl]-4,5-dimethylbenzoate
SMILESCC[NH+](CC)CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C
InChIInChI=1S/C18H30N2O4S/c1-6-20(7-2)10-8-9-14(4)19-25(23,24)17-12-16(18(21)22)11-13(3)15(17)5/h11-12,14,19H,6-10H2,1-5H3,(H,21,22)/t14-/m1/s1
InChIKeyGHIIVVBDXXRKJS-CQSZACIVSA-N
XLogP0.04
TPSA90.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.52
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(4R)-4-[(4-bromo-3-methylphenyl)sulfonylamino]pentyl]-diethylazanium
CID 8716847
3-(4-hydroxybutan-2-ylsulfamoyl)-4,5-dimethylbenzoic acid
CID 83176295
[(4S)-4-[(4-acetamidophenyl)sulfonylamino]pentyl]-diethylazanium
CID 8716813
3-bromo-5-(5-hydroxypentan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81480074
diethyl-[(4S)-4-[(4-methoxyphenyl)sulfonylamino]pentyl]azanium
CID 7987249
diethyl-[(4R)-4-[(4-methoxyphenyl)sulfonylamino]pentyl]azanium
CID 7987247
[(4S)-4-[(4-cyanophenyl)sulfonylamino]pentyl]-diethylazanium
CID 8000368
3-bromo-N-heptan-2-yl-5-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 81480451
3-amino-5-bromo-N-hexan-2-yl-2-methylbenzenesulfonamide
CID 114379495
3,4-dimethyl-N-[(2S)-6-methylheptan-2-yl]-5-(methylsulfamoyl)benzamide
CID 32648511
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
3-[[4-(diethylamino)phenyl]sulfamoyl]-4,5-dimethylbenzoate
CID 9234909

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-5-(diethylazaniumyl)pentan-2-yl]sulfamoyl]-4,5-dimethylbenzoate?
The IUPAC name of 3-[[(2R)-5-(diethylazaniumyl)pentan-2-yl]sulfamoyl]-4,5-dimethylbenzoate (CID 7516518) is 3-[[(2R)-5-(diethylazaniumyl)pentan-2-yl]sulfamoyl]-4,5-dimethylbenzoate.
What is the SMILES notation for 3-[[(2R)-5-(diethylazaniumyl)pentan-2-yl]sulfamoyl]-4,5-dimethylbenzoate?
The canonical SMILES for 3-[[(2R)-5-(diethylazaniumyl)pentan-2-yl]sulfamoyl]-4,5-dimethylbenzoate is CC[NH+](CC)CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C.
What is the InChIKey of 3-[[(2R)-5-(diethylazaniumyl)pentan-2-yl]sulfamoyl]-4,5-dimethylbenzoate?
The InChIKey is GHIIVVBDXXRKJS-CQSZACIVSA-N. The full InChI is InChI=1S/C18H30N2O4S/c1-6-20(7-2)10-8-9-14(4)19-25(23,24)17-12-16(18(21)22)11-13(3)15(17)5/h11-12,14,19H,6-10H2,1-5H3,(H,21,22)/t14-/m1/s1.
What are the key properties of 3-[[(2R)-5-(diethylazaniumyl)pentan-2-yl]sulfamoyl]-4,5-dimethylbenzoate?
3-[[(2R)-5-(diethylazaniumyl)pentan-2-yl]sulfamoyl]-4,5-dimethylbenzoate has a molecular weight of 370.52 g/mol, XLogP of 0.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-5-(diethylazaniumyl)pentan-2-yl]sulfamoyl]-4,5-dimethylbenzoate is sourced from PubChem (CID 7516518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).