4-[[(2-cyclohexylsulfonyl-3-methylbutanoyl)-methylamino]methyl]benzoic acid

C20H29NO5S — CID 119225898

IUPAC4-[[(2-cyclohexylsulfonyl-3-methylbutanoyl)-methylamino]methyl]benzoic acid
SMILESCC(C)C(C(=O)N(C)Cc1ccc(C(=O)O)cc1)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C20H29NO5S/c1-14(2)18(27(25,26)17-7-5-4-6-8-17)19(22)21(3)13-15-9-11-16(12-10-15)20(23)24/h9-12,14,17-18H,4-8,13H2,1-3H3,(H,23,24)
InChIKeyJGUARTMZJCERAE-UHFFFAOYSA-N
MW395.52 g/mol
LogP3.12
Rot. Bonds7

About 4-[[(2-cyclohexylsulfonyl-3-methylbutanoyl)-methylamino]methyl]benzoic acid

4-[[(2-cyclohexylsulfonyl-3-methylbutanoyl)-methylamino]methyl]benzoic acid (PubChem CID 119225898) has the molecular formula C20H29NO5S and a molecular weight of 395.52 g/mol. Its IUPAC name is 4-[[(2-cyclohexylsulfonyl-3-methylbutanoyl)-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2-cyclohexylsulfonyl-3-methylbutanoyl)-methylamino]methyl]benzoic acid
PubChem CID119225898
Molecular FormulaC20H29NO5S
Molecular Weight395.52 g/mol
Exact Mass395.18
IUPAC Name4-[[(2-cyclohexylsulfonyl-3-methylbutanoyl)-methylamino]methyl]benzoic acid
SMILESCC(C)C(C(=O)N(C)Cc1ccc(C(=O)O)cc1)S(=O)(=O)C1CCCCC1
InChIInChI=1S/C20H29NO5S/c1-14(2)18(27(25,26)17-7-5-4-6-8-17)19(22)21(3)13-15-9-11-16(12-10-15)20(23)24/h9-12,14,17-18H,4-8,13H2,1-3H3,(H,23,24)
InChIKeyJGUARTMZJCERAE-UHFFFAOYSA-N
XLogP3.12
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.52
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-cyclohexylsulfonyl-3-methylbutanoyl)-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(2-cyclohexylsulfonyl-3-methylbutanoyl)-methylamino]methyl]benzoic acid (CID 119225898) is 4-[[(2-cyclohexylsulfonyl-3-methylbutanoyl)-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2-cyclohexylsulfonyl-3-methylbutanoyl)-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(2-cyclohexylsulfonyl-3-methylbutanoyl)-methylamino]methyl]benzoic acid is CC(C)C(C(=O)N(C)Cc1ccc(C(=O)O)cc1)S(=O)(=O)C1CCCCC1.
What is the InChIKey of 4-[[(2-cyclohexylsulfonyl-3-methylbutanoyl)-methylamino]methyl]benzoic acid?
The InChIKey is JGUARTMZJCERAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5S/c1-14(2)18(27(25,26)17-7-5-4-6-8-17)19(22)21(3)13-15-9-11-16(12-10-15)20(23)24/h9-12,14,17-18H,4-8,13H2,1-3H3,(H,23,24).
What are the key properties of 4-[[(2-cyclohexylsulfonyl-3-methylbutanoyl)-methylamino]methyl]benzoic acid?
4-[[(2-cyclohexylsulfonyl-3-methylbutanoyl)-methylamino]methyl]benzoic acid has a molecular weight of 395.52 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-cyclohexylsulfonyl-3-methylbutanoyl)-methylamino]methyl]benzoic acid is sourced from PubChem (CID 119225898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).