2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid

C14H19NO6S — CID 162788168

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H19NO6S/c1-14(2,3)21-13(18)15-8-9-22(19,20)11-7-5-4-6-10(11)12(16)17/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyLHUBAFOBFKLFHE-UHFFFAOYSA-N
MW329.37 g/mol
LogP1.68
Rot. Bonds5

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid (PubChem CID 162788168) has the molecular formula C14H19NO6S and a molecular weight of 329.37 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid
PubChem CID162788168
Molecular FormulaC14H19NO6S
Molecular Weight329.37 g/mol
Exact Mass329.09
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid
SMILESCC(C)(C)OC(=O)NCCS(=O)(=O)c1ccccc1C(=O)O
InChIInChI=1S/C14H19NO6S/c1-14(2,3)21-13(18)15-8-9-22(19,20)11-7-5-4-6-10(11)12(16)17/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyLHUBAFOBFKLFHE-UHFFFAOYSA-N
XLogP1.68
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.37
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-(4-methylphenyl)sulfonylethyl]carbamate
CID 67213765
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
2-(3-hydroxypropylsulfonyl)benzoic acid
CID 66878034
tert-butyl N-[2-[(2-hydroxybenzoyl)amino]ethyl]carbamate
CID 47456092
4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]naphthalene-1-carboxylic acid
CID 69452864
tert-butyl N-(2-phenylethyl)carbamate;ethane
CID 177159157
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phthalic acid
CID 67230375
2-(2-fluoropropylsulfonyl)benzoic acid
CID 84705661
tert-butyl N-[2-(2-phenylpropan-2-ylamino)ethyl]carbamate
CID 10891197
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanesulfonic acid;hydrochloride
CID 165179141
tert-butyl 3-[2-(phenylmethoxycarbonylamino)ethylsulfonyl]propanoate
CID 138606235

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid (CID 162788168) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid is CC(C)(C)OC(=O)NCCS(=O)(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid?
The InChIKey is LHUBAFOBFKLFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S/c1-14(2,3)21-13(18)15-8-9-22(19,20)11-7-5-4-6-10(11)12(16)17/h4-7H,8-9H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid has a molecular weight of 329.37 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfonyl]benzoic acid is sourced from PubChem (CID 162788168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).