tert-butyl (2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]acetate

C26H36N2O5S — CID 22860044

IUPACtert-butyl (2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]acetate
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccn2)[C@@H](C(=O)OC(C)(C)C)C2CCCCC2)cc1
InChIInChI=1S/C26H36N2O5S/c1-26(2,3)33-25(29)24(20-10-6-5-7-11-20)28(19-17-21-12-8-9-18-27-21)34(30,31)23-15-13-22(32-4)14-16-23/h8-9,12-16,18,20,24H,5-7,10-11,17,19H2,1-4H3/t24-/m1/s1
InChIKeyDNWAVIPNGJKHKN-XMMPIXPASA-N
MW488.65 g/mol
LogP4.61
Rot. Bonds9

About tert-butyl (2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]acetate

tert-butyl (2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]acetate (PubChem CID 22860044) has the molecular formula C26H36N2O5S and a molecular weight of 488.65 g/mol. Its IUPAC name is tert-butyl (2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl (2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]acetate
PubChem CID22860044
Molecular FormulaC26H36N2O5S
Molecular Weight488.65 g/mol
Exact Mass488.23
IUPAC Nametert-butyl (2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]acetate
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccn2)[C@@H](C(=O)OC(C)(C)C)C2CCCCC2)cc1
InChIInChI=1S/C26H36N2O5S/c1-26(2,3)33-25(29)24(20-10-6-5-7-11-20)28(19-17-21-12-8-9-18-27-21)34(30,31)23-15-13-22(32-4)14-16-23/h8-9,12-16,18,20,24H,5-7,10-11,17,19H2,1-4H3/t24-/m1/s1
InChIKeyDNWAVIPNGJKHKN-XMMPIXPASA-N
XLogP4.61
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.65
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]acetate?
The IUPAC name of tert-butyl (2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]acetate (CID 22860044) is tert-butyl (2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]acetate.
What is the SMILES notation for tert-butyl (2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]acetate?
The canonical SMILES for tert-butyl (2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]acetate is COc1ccc(S(=O)(=O)N(CCc2ccccn2)[C@@H](C(=O)OC(C)(C)C)C2CCCCC2)cc1.
What is the InChIKey of tert-butyl (2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]acetate?
The InChIKey is DNWAVIPNGJKHKN-XMMPIXPASA-N. The full InChI is InChI=1S/C26H36N2O5S/c1-26(2,3)33-25(29)24(20-10-6-5-7-11-20)28(19-17-21-12-8-9-18-27-21)34(30,31)23-15-13-22(32-4)14-16-23/h8-9,12-16,18,20,24H,5-7,10-11,17,19H2,1-4H3/t24-/m1/s1.
What are the key properties of tert-butyl (2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]acetate?
tert-butyl (2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]acetate has a molecular weight of 488.65 g/mol, XLogP of 4.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-cyclohexyl-2-[(4-methoxyphenyl)sulfonyl-(2-pyridin-2-ylethyl)amino]acetate is sourced from PubChem (CID 22860044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).