4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

C14H22N2O4S — CID 115441078

IUPAC4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNS(=O)(=O)c2ccn(C)c2)(C(=O)O)CC1
InChIInChI=1S/C14H22N2O4S/c1-11-3-6-14(7-4-11,13(17)18)10-15-21(19,20)12-5-8-16(2)9-12/h5,8-9,11,15H,3-4,6-7,10H2,1-2H3,(H,17,18)
InChIKeyPVGQBVNFTXOXOI-UHFFFAOYSA-N
MW314.41 g/mol
LogP1.58
Rot. Bonds5

About 4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid

4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115441078) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is 4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115441078
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC Name4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNS(=O)(=O)c2ccn(C)c2)(C(=O)O)CC1
InChIInChI=1S/C14H22N2O4S/c1-11-3-6-14(7-4-11,13(17)18)10-15-21(19,20)12-5-8-16(2)9-12/h5,8-9,11,15H,3-4,6-7,10H2,1-2H3,(H,17,18)
InChIKeyPVGQBVNFTXOXOI-UHFFFAOYSA-N
XLogP1.58
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-1-[[(2-methylpyrazol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid
CID 104709737
4-methyl-1-[(thiophen-2-ylsulfonylamino)methyl]cyclohexane-1-carboxylic acid
CID 115441094
1-[[(3,4-dimethylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450138
1-[(cyclopropylsulfonylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 115441060
1-[[(1-methylpyrazol-4-yl)sulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 113311056
1-(benzenesulfonamidomethyl)cyclobutane-1-carboxylic acid
CID 113311051
1-[[[4-(2,2-difluorocyclopropyl)phenyl]sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 166274267
N-[1-(hydroxymethyl)cyclopentyl]-1-methylpyrrole-3-sulfonamide
CID 62519995
1-[[(4-acetamidophenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450108
1-[[(4-methoxyphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 113312097
1-[(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)methyl]cyclopropane-1-carboxylic acid
CID 115450101
1-[[(3-fluoro-4-methylphenyl)sulfonylamino]methyl]cyclopropane-1-carboxylic acid
CID 115450133

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid (CID 115441078) is 4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is CC1CCC(CNS(=O)(=O)c2ccn(C)c2)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is PVGQBVNFTXOXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-11-3-6-14(7-4-11,13(17)18)10-15-21(19,20)12-5-8-16(2)9-12/h5,8-9,11,15H,3-4,6-7,10H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid?
4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 314.41 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[(1-methylpyrrol-3-yl)sulfonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115441078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).