ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

C27H36N4O4S — CID 118170700

IUPACethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN(C)S(=O)(=O)C2CCCC2)c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C27H36N4O4S/c1-6-35-26(32)16-24(23-13-14-25-27(19(23)3)28-29-31(25)5)20-12-11-18(2)21(15-20)17-30(4)36(33,34)22-9-7-8-10-22/h11-15,22,24H,6-10,16-17H2,1-5H3
InChIKeyIGQOKYFCNQGCFE-UHFFFAOYSA-N
MW512.68 g/mol
LogP4.37
Rot. Bonds9

About ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate

ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (PubChem CID 118170700) has the molecular formula C27H36N4O4S and a molecular weight of 512.68 g/mol. Its IUPAC name is ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
PubChem CID118170700
Molecular FormulaC27H36N4O4S
Molecular Weight512.68 g/mol
Exact Mass512.25
IUPAC Nameethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN(C)S(=O)(=O)C2CCCC2)c1)c1ccc2c(nnn2C)c1C
InChIInChI=1S/C27H36N4O4S/c1-6-35-26(32)16-24(23-13-14-25-27(19(23)3)28-29-31(25)5)20-12-11-18(2)21(15-20)17-30(4)36(33,34)22-9-7-8-10-22/h11-15,22,24H,6-10,16-17H2,1-5H3
InChIKeyIGQOKYFCNQGCFE-UHFFFAOYSA-N
XLogP4.37
TPSA94.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.68
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?
The IUPAC name of ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate (CID 118170700) is ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate.
What is the SMILES notation for ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?
The canonical SMILES for ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is CCOC(=O)CC(c1ccc(C)c(CN(C)S(=O)(=O)C2CCCC2)c1)c1ccc2c(nnn2C)c1C.
What is the InChIKey of ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?
The InChIKey is IGQOKYFCNQGCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O4S/c1-6-35-26(32)16-24(23-13-14-25-27(19(23)3)28-29-31(25)5)20-12-11-18(2)21(15-20)17-30(4)36(33,34)22-9-7-8-10-22/h11-15,22,24H,6-10,16-17H2,1-5H3.
What are the key properties of ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate?
ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate has a molecular weight of 512.68 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[[cyclopentylsulfonyl(methyl)amino]methyl]-4-methylphenyl]-3-(1,4-dimethylbenzotriazol-5-yl)propanoate is sourced from PubChem (CID 118170700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).