methyl 1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate

C22H32N2O5S — CID 55561591

IUPACmethyl 1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CCCC1
InChIInChI=1S/C22H32N2O5S/c1-29-21(26)22(14-4-5-15-22)23-20(25)13-10-18-8-11-19(12-9-18)30(27,28)24-16-6-2-3-7-17-24/h8-9,11-12H,2-7,10,13-17H2,1H3,(H,23,25)
InChIKeyZRPIYCKMDYCZIM-UHFFFAOYSA-N
MW436.57 g/mol
LogP2.79
Rot. Bonds7

About methyl 1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate

methyl 1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate (PubChem CID 55561591) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is methyl 1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate
PubChem CID55561591
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC Namemethyl 1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CCCC1
InChIInChI=1S/C22H32N2O5S/c1-29-21(26)22(14-4-5-15-22)23-20(25)13-10-18-8-11-19(12-9-18)30(27,28)24-16-6-2-3-7-17-24/h8-9,11-12H,2-7,10,13-17H2,1H3,(H,23,25)
InChIKeyZRPIYCKMDYCZIM-UHFFFAOYSA-N
XLogP2.79
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoylamino]cyclopentane-1-carboxylate
CID 55560788
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-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate (CID 55561591) is methyl 1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate is COC(=O)C1(NC(=O)CCc2ccc(S(=O)(=O)N3CCCCCC3)cc2)CCCC1.
What is the InChIKey of methyl 1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate?
The InChIKey is ZRPIYCKMDYCZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-29-21(26)22(14-4-5-15-22)23-20(25)13-10-18-8-11-19(12-9-18)30(27,28)24-16-6-2-3-7-17-24/h8-9,11-12H,2-7,10,13-17H2,1H3,(H,23,25).
What are the key properties of methyl 1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate?
methyl 1-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate has a molecular weight of 436.57 g/mol, XLogP of 2.79, 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-(azepan-1-ylsulfonyl)phenyl]propanoylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 55561591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).