2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexyl]phenyl]acetic acid

C20H31NO4S — CID 18713877

IUPAC2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexyl]phenyl]acetic acid
SMILESCC(CNS(=O)(=O)C(C)C)C1CCC(c2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C20H31NO4S/c1-14(2)26(24,25)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(5-7-18)12-20(22)23/h4-7,14-15,17,19,21H,8-13H2,1-3H3,(H,22,23)
InChIKeyPNNQJEHRFGESBW-UHFFFAOYSA-N
MW381.54 g/mol
LogP3.55
Rot. Bonds8

About 2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexyl]phenyl]acetic acid

2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexyl]phenyl]acetic acid (PubChem CID 18713877) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is 2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexyl]phenyl]acetic acid
PubChem CID18713877
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Name2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexyl]phenyl]acetic acid
SMILESCC(CNS(=O)(=O)C(C)C)C1CCC(c2ccc(CC(=O)O)cc2)CC1
InChIInChI=1S/C20H31NO4S/c1-14(2)26(24,25)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(5-7-18)12-20(22)23/h4-7,14-15,17,19,21H,8-13H2,1-3H3,(H,22,23)
InChIKeyPNNQJEHRFGESBW-UHFFFAOYSA-N
XLogP3.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[4-[4-[2-(dimethylsulfamoylamino)ethyl]phenyl]cyclohexyl]propyl]propane-2-sulfonamide
CID 18713933
N-[2-[4-(4-cyanophenyl)cyclohexyl]propyl]propane-2-sulfonamide
CID 18713992
N-[2-[5-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexyl]thiophen-2-yl]ethyl]propane-2-sulfonamide
CID 18713994
2-(4-cycloheptylphenyl)acetic acid
CID 21484425
N-[2-[4-(2-isocyanophenyl)cyclohexyl]propyl]propane-2-sulfonamide
CID 18713902
N-[2-[4-hydroxy-4-[4-[2-(propan-2-ylsulfamoylamino)ethyl]phenyl]cyclohexyl]propyl]propane-2-sulfonamide
CID 18714009
2-[4-[[[(1R)-1-cycloheptylethyl]amino]methyl]phenyl]acetic acid
CID 103257924
2-[4-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]phenyl]acetic acid
CID 103251531
2-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]acetic acid
CID 19026680
2-[4-(4-ethylphenyl)cyclohexyl]acetic acid
CID 82295361
2-cyclopropyl-2-[(4-cyclopropylphenyl)methylamino]acetic acid
CID 79978602
2-[4-(aminomethyl)phenyl]-N-(2-cyclopropylpropyl)acetamide
CID 113474877

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexyl]phenyl]acetic acid (CID 18713877) is 2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexyl]phenyl]acetic acid is CC(CNS(=O)(=O)C(C)C)C1CCC(c2ccc(CC(=O)O)cc2)CC1.
What is the InChIKey of 2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexyl]phenyl]acetic acid?
The InChIKey is PNNQJEHRFGESBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO4S/c1-14(2)26(24,25)21-13-15(3)17-8-10-19(11-9-17)18-6-4-16(5-7-18)12-20(22)23/h4-7,14-15,17,19,21H,8-13H2,1-3H3,(H,22,23).
What are the key properties of 2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexyl]phenyl]acetic acid?
2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexyl]phenyl]acetic acid has a molecular weight of 381.54 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[1-(propan-2-ylsulfonylamino)propan-2-yl]cyclohexyl]phenyl]acetic acid is sourced from PubChem (CID 18713877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).