6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid

C23H29NO7S — CID 67107745

IUPAC6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
SMILESCCc1ccc(CS(=O)(=O)c2ccccc2)c(C(=O)O)c1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO7S/c1-5-16-11-12-17(15-32(28,29)18-9-7-6-8-10-18)19(21(25)26)20(16)30-14-13-24-22(27)31-23(2,3)4/h6-12H,5,13-15H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyFGPZYINBMYLCAI-UHFFFAOYSA-N
MW463.55 g/mol
LogP3.82
Rot. Bonds9

About 6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid

6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid (PubChem CID 67107745) has the molecular formula C23H29NO7S and a molecular weight of 463.55 g/mol. Its IUPAC name is 6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid.

Molecular Properties

Compound Name6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
PubChem CID67107745
Molecular FormulaC23H29NO7S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC Name6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid
SMILESCCc1ccc(CS(=O)(=O)c2ccccc2)c(C(=O)O)c1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C23H29NO7S/c1-5-16-11-12-17(15-32(28,29)18-9-7-6-8-10-18)19(21(25)26)20(16)30-14-13-24-22(27)31-23(2,3)4/h6-12H,5,13-15H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyFGPZYINBMYLCAI-UHFFFAOYSA-N
XLogP3.82
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[5-(benzenesulfonylmethyl)-2-ethylphenoxy]ethyl]carbamate
CID 141296202
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]-5-phenyl-1,2-oxazole-4-carboxylic acid
CID 19596598
methyl 4-ethyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzenesulfonate
CID 175568199
tert-butyl N-[2-(1-ethylnaphthalen-2-yl)oxyethyl]carbamate
CID 86709756
tert-butyl N-[(2R)-1-(benzenesulfonyl)butan-2-yl]carbamate
CID 11758798
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid
CID 162788168
tert-butyl N-[(Z)-2-(benzenesulfonylmethyl)-3-fluoroprop-2-enyl]carbamate
CID 170972374
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid
CID 69452864
tert-butyl N-[2-(2-chloro-6-methylphenoxy)ethyl]carbamate
CID 146282130
tert-butyl N-[3-(benzenesulfonylsulfanyl)propyl]carbamate
CID 166132393
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944

Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid?
The IUPAC name of 6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid (CID 67107745) is 6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid.
What is the SMILES notation for 6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid?
The canonical SMILES for 6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid is CCc1ccc(CS(=O)(=O)c2ccccc2)c(C(=O)O)c1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of 6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid?
The InChIKey is FGPZYINBMYLCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO7S/c1-5-16-11-12-17(15-32(28,29)18-9-7-6-8-10-18)19(21(25)26)20(16)30-14-13-24-22(27)31-23(2,3)4/h6-12H,5,13-15H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of 6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid?
6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid has a molecular weight of 463.55 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonylmethyl)-3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoic acid is sourced from PubChem (CID 67107745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).