methyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate

C21H30N2O5S — CID 55560788

IUPACmethyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)CCCC1
InChIInChI=1S/C21H30N2O5S/c1-28-20(25)21(13-3-4-14-21)22-19(24)12-9-17-7-10-18(11-8-17)29(26,27)23-15-5-2-6-16-23/h7-8,10-11H,2-6,9,12-16H2,1H3,(H,22,24)
InChIKeyCSMGLBLHTNBPCO-UHFFFAOYSA-N
MW422.55 g/mol
LogP2.40
Rot. Bonds7

About methyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate

methyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate (PubChem CID 55560788) has the molecular formula C21H30N2O5S and a molecular weight of 422.55 g/mol. Its IUPAC name is methyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate
PubChem CID55560788
Molecular FormulaC21H30N2O5S
Molecular Weight422.55 g/mol
Exact Mass422.19
IUPAC Namemethyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)CCCC1
InChIInChI=1S/C21H30N2O5S/c1-28-20(25)21(13-3-4-14-21)22-19(24)12-9-17-7-10-18(11-8-17)29(26,27)23-15-5-2-6-16-23/h7-8,10-11H,2-6,9,12-16H2,1H3,(H,22,24)
InChIKeyCSMGLBLHTNBPCO-UHFFFAOYSA-N
XLogP2.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate
CID 55561591
methyl 1-[3-(4-morpholin-4-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate
CID 55561053
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
N-(2-acetamidoethyl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propanamide
CID 9204753
4-ethoxy-N'-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]benzohydrazide
CID 26187390
N-(5-bromo-2-methoxyphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 60540334
N'-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]benzohydrazide
CID 9414906
sodium 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 23692705
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,5-dimethoxyphenyl)propanamide
CID 26921911
2,2-dimethyl-3-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]propanoic acid
CID 119249808
methyl N-[4-[[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoylamino]methyl]phenyl]carbamate
CID 55732074
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3-(4-methylphenyl)propanamide
CID 24555023

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate (CID 55560788) is methyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate is COC(=O)C1(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)CCCC1.
What is the InChIKey of methyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate?
The InChIKey is CSMGLBLHTNBPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5S/c1-28-20(25)21(13-3-4-14-21)22-19(24)12-9-17-7-10-18(11-8-17)29(26,27)23-15-5-2-6-16-23/h7-8,10-11H,2-6,9,12-16H2,1H3,(H,22,24).
What are the key properties of methyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate?
methyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate has a molecular weight of 422.55 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 55560788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).