2-[2-[[1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethylsulfonyl]acetic acid

C20H31NO4S — CID 122099744

IUPAC2-[2-[[1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethylsulfonyl]acetic acid
SMILESCC(C)C(NCCS(=O)(=O)CC(=O)O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H31NO4S/c1-15(2)20(21-12-13-26(24,25)14-19(22)23)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h8-11,15-16,20-21H,3-7,12-14H2,1-2H3,(H,22,23)
InChIKeyMWNFKOOCNXYWCF-UHFFFAOYSA-N
MW381.54 g/mol
LogP3.52
Rot. Bonds9

About 2-[2-[[1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethylsulfonyl]acetic acid

2-[2-[[1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethylsulfonyl]acetic acid (PubChem CID 122099744) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is 2-[2-[[1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethylsulfonyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethylsulfonyl]acetic acid
PubChem CID122099744
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Name2-[2-[[1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethylsulfonyl]acetic acid
SMILESCC(C)C(NCCS(=O)(=O)CC(=O)O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H31NO4S/c1-15(2)20(21-12-13-26(24,25)14-19(22)23)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h8-11,15-16,20-21H,3-7,12-14H2,1-2H3,(H,22,23)
InChIKeyMWNFKOOCNXYWCF-UHFFFAOYSA-N
XLogP3.52
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-({2-[(4-Methylbenzyl)amino]-2-oxoethyl}sulfinyl)acetic acid
CID 3809586
2-({2-[(4-Methylbenzyl)amino]-2-oxoethyl}sulfonyl)acetic acid
CID 3748673
N-[(4-ethylphenyl)methyl]-3-[(4-methylphenyl)methylsulfonyl]propanamide
CID 5167231
N-[(2-fluorophenyl)methyl]-2-[(4-propan-2-ylphenyl)methylsulfonyl]acetamide
CID 40167785
N-[cyclohexyl(phenyl)methyl]-2-ethylsulfonylacetamide
CID 51091642
N-[cyclopentyl(phenyl)methyl]-2-ethylsulfonylacetamide
CID 51092327
2-(benzylsulfonyl)-N-(1-phenylethyl)acetamide
CID 5036986
N-[[4-(4-methyl-2,2-dioxo-2lambda6-thia-1-azaspiro[4.5]dec-3-en-3-yl)phenyl]methyl]ethanamine;2,2,2-trifluoroacetic acid
CID 172694118
1-cyclohexyl-N-[[2-(methylsulfonylmethyl)phenyl]methyl]propan-2-amine
CID 145999438
2-[[2-[[(2-Cyclohexyl-1-methyl-ethyl)amino]methyl]phenyl]methylsulfonylamino]acetic acid
CID 145999625
(2S)-2-[[2-[[(2-cyclohexyl-1-methyl-ethyl)amino]methyl]phenyl]methylsulfonylamino]propanoic acid
CID 145999654
(2R)-2-[[2-[[(2-cyclohexyl-1-methyl-ethyl)amino]methyl]phenyl]methylsulfonylamino]propanoic acid
CID 145999673

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethylsulfonyl]acetic acid?
The IUPAC name of 2-[2-[[1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethylsulfonyl]acetic acid (CID 122099744) is 2-[2-[[1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethylsulfonyl]acetic acid.
What is the SMILES notation for 2-[2-[[1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethylsulfonyl]acetic acid?
The canonical SMILES for 2-[2-[[1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethylsulfonyl]acetic acid is CC(C)C(NCCS(=O)(=O)CC(=O)O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 2-[2-[[1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethylsulfonyl]acetic acid?
The InChIKey is MWNFKOOCNXYWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4S/c1-15(2)20(21-12-13-26(24,25)14-19(22)23)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h8-11,15-16,20-21H,3-7,12-14H2,1-2H3,(H,22,23).
What are the key properties of 2-[2-[[1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethylsulfonyl]acetic acid?
2-[2-[[1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethylsulfonyl]acetic acid has a molecular weight of 381.54 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[1-(4-cyclohexylphenyl)-2-methylpropyl]amino]ethylsulfonyl]acetic acid is sourced from PubChem (CID 122099744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).