4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid

C17H24N2O5S — CID 122015845

IUPAC4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid
SMILESCS(=O)(=O)CC1CCC(NC(=O)NCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C17H24N2O5S/c1-25(23,24)11-13-4-8-15(9-5-13)19-17(22)18-10-12-2-6-14(7-3-12)16(20)21/h2-3,6-7,13,15H,4-5,8-11H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyQWFHGWSWCCLMAS-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.79
Rot. Bonds6

About 4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid

4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid (PubChem CID 122015845) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid
PubChem CID122015845
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid
SMILESCS(=O)(=O)CC1CCC(NC(=O)NCc2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C17H24N2O5S/c1-25(23,24)11-13-4-8-15(9-5-13)19-17(22)18-10-12-2-6-14(7-3-12)16(20)21/h2-3,6-7,13,15H,4-5,8-11H2,1H3,(H,20,21)(H2,18,19,22)
InChIKeyQWFHGWSWCCLMAS-UHFFFAOYSA-N
XLogP1.79
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[4-(methylsulfanylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid
CID 122016114
4-[[(3-tert-butylcyclobutyl)carbamoylamino]methyl]benzoic acid
CID 122015420
4-[[(1-propanoylpyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122006815
4-[[(1-cyclopropyl-5-oxopyrrolidin-3-yl)carbamoylamino]methyl]benzoic acid
CID 122005360
4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
CID 63996546
4-[[(2-pentan-3-yloxan-4-yl)carbamoylamino]methyl]benzoic acid
CID 122009360
1-benzyl-3-(1-ethylsulfonylpiperidin-4-yl)urea
CID 32525222
4-[(cyclooctylcarbamoylamino)methyl]-N,N-dimethylbenzamide
CID 86992768
1-cyclopropyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]urea
CID 51273906
1-[(4-methylphenyl)methyl]-3-[4-[(4-methylphenyl)sulfonylamino]cyclohexyl]urea
CID 25041483
1-[[4-(2-aminoethyl)phenyl]methyl]-3-cyclopropylurea
CID 55104129
4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 62215760

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid (CID 122015845) is 4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid is CS(=O)(=O)CC1CCC(NC(=O)NCc2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is QWFHGWSWCCLMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-25(23,24)11-13-4-8-15(9-5-13)19-17(22)18-10-12-2-6-14(7-3-12)16(20)21/h2-3,6-7,13,15H,4-5,8-11H2,1H3,(H,20,21)(H2,18,19,22).
What are the key properties of 4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid?
4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 368.46 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(methylsulfonylmethyl)cyclohexyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122015845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).