1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

C17H23NO6S — CID 120690142

IUPAC1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(S(C)(=O)=O)cc1C(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H23NO6S/c1-24-14-7-6-12(25(2,22)23)10-13(14)15(19)18-11-17(16(20)21)8-4-3-5-9-17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZJGNUYYXGDQWLL-UHFFFAOYSA-N
MW369.44 g/mol
LogP1.86
Rot. Bonds6

About 1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid

1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 120690142) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID120690142
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCOc1ccc(S(C)(=O)=O)cc1C(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C17H23NO6S/c1-24-14-7-6-12(25(2,22)23)10-13(14)15(19)18-11-17(16(20)21)8-4-3-5-9-17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZJGNUYYXGDQWLL-UHFFFAOYSA-N
XLogP1.86
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120684633
1-[[(2,3,4-trimethoxybenzoyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 120544364
2-[1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]cyclobutyl]acetic acid
CID 120686845
2-methoxy-N-[(1-piperidin-1-ylcyclohexyl)methyl]-5-sulfamoylbenzamide
CID 2561314
1-[[(4-bromo-2-methoxybenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81361676
3-ethoxy-1-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-2,2-dimethylcyclobutane-1-carboxylic acid
CID 120700548
2-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]-4-methylpentanoic acid
CID 120688038
1-[[[4-(methylsulfamoyl)benzoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120543852
5-amino-2-methoxy-N-[(1-methylcyclopentyl)methyl]benzamide
CID 55262165
1-[[(4-chloro-2-methoxybenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449594
1-(2-methoxy-4-methylsulfonylphenyl)cyclohexane-1-carboxylic acid
CID 117497681
2-[(2-methoxy-5-methylsulfonylbenzoyl)amino]-3-methylpentanoic acid
CID 120686652

Frequently Asked Questions

What is the IUPAC name of 1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 120690142) is 1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is COc1ccc(S(C)(=O)=O)cc1C(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is ZJGNUYYXGDQWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-24-14-7-6-12(25(2,22)23)10-13(14)15(19)18-11-17(16(20)21)8-4-3-5-9-17/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid?
1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 369.44 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-methoxy-5-methylsulfonylbenzoyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120690142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).