2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid

C16H22N2O6S — CID 120548532

IUPAC2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
SMILESCc1cc(C(=O)NC(C(=O)O)C2CCCOC2)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C16H22N2O6S/c1-9-6-12(7-13(10(9)2)25(17,22)23)15(19)18-14(16(20)21)11-4-3-5-24-8-11/h6-7,11,14H,3-5,8H2,1-2H3,(H,18,19)(H,20,21)(H2,17,22,23)
InChIKeyXJXXDQAVAKYDPY-UHFFFAOYSA-N
MW370.43 g/mol
LogP0.56
Rot. Bonds5

About 2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid

2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120548532) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
PubChem CID120548532
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Name2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
SMILESCc1cc(C(=O)NC(C(=O)O)C2CCCOC2)cc(S(N)(=O)=O)c1C
InChIInChI=1S/C16H22N2O6S/c1-9-6-12(7-13(10(9)2)25(17,22)23)15(19)18-14(16(20)21)11-4-3-5-24-8-11/h6-7,11,14H,3-5,8H2,1-2H3,(H,18,19)(H,20,21)(H2,17,22,23)
InChIKeyXJXXDQAVAKYDPY-UHFFFAOYSA-N
XLogP0.56
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547967
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
N-(1-cyclobutylethyl)-3,4-dimethyl-5-sulfamoylbenzamide
CID 115769138
2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547872
2-[(5-chloro-2-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120690229
(2R)-2-[[2-(2-methylpropyl)-6-oxo-1H-pyridine-4-carbonyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129468313
2-(oxan-3-yl)-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]acetic acid
CID 120548970
2-[[4-(2,2-dimethylpropylcarbamoyl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547769
(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129467866
(2R)-2-[(4-cyclobutylbenzoyl)amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129469945
2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548221

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid (CID 120548532) is 2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid is Cc1cc(C(=O)NC(C(=O)O)C2CCCOC2)cc(S(N)(=O)=O)c1C.
What is the InChIKey of 2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is XJXXDQAVAKYDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-9-6-12(7-13(10(9)2)25(17,22)23)15(19)18-14(16(20)21)11-4-3-5-24-8-11/h6-7,11,14H,3-5,8H2,1-2H3,(H,18,19)(H,20,21)(H2,17,22,23).
What are the key properties of 2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid?
2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 370.43 g/mol, XLogP of 0.56, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethyl-5-sulfamoylbenzoyl)amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).