methyl (2S)-2-[2-(cyclopentylamino)ethylsulfonyl-[(3,4-dichlorophenyl)methyl]amino]propanoate

C18H26Cl2N2O4S — CID 44825375

IUPACmethyl (2S)-2-[2-(cyclopentylamino)ethylsulfonyl-[(3,4-dichlorophenyl)methyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)CCNC1CCCC1
InChIInChI=1S/C18H26Cl2N2O4S/c1-13(18(23)26-2)22(12-14-7-8-16(19)17(20)11-14)27(24,25)10-9-21-15-5-3-4-6-15/h7-8,11,13,15,21H,3-6,9-10,12H2,1-2H3/t13-/m0/s1
InChIKeyOJWVOAFAJJRURI-ZDUSSCGKSA-N
MW437.39 g/mol
LogP3.22
Rot. Bonds9

About methyl (2S)-2-[2-(cyclopentylamino)ethylsulfonyl-[(3,4-dichlorophenyl)methyl]amino]propanoate

methyl (2S)-2-[2-(cyclopentylamino)ethylsulfonyl-[(3,4-dichlorophenyl)methyl]amino]propanoate (PubChem CID 44825375) has the molecular formula C18H26Cl2N2O4S and a molecular weight of 437.39 g/mol. Its IUPAC name is methyl (2S)-2-[2-(cyclopentylamino)ethylsulfonyl-[(3,4-dichlorophenyl)methyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[2-(cyclopentylamino)ethylsulfonyl-[(3,4-dichlorophenyl)methyl]amino]propanoate
PubChem CID44825375
Molecular FormulaC18H26Cl2N2O4S
Molecular Weight437.39 g/mol
Exact Mass436.10
IUPAC Namemethyl (2S)-2-[2-(cyclopentylamino)ethylsulfonyl-[(3,4-dichlorophenyl)methyl]amino]propanoate
SMILESCOC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)CCNC1CCCC1
InChIInChI=1S/C18H26Cl2N2O4S/c1-13(18(23)26-2)22(12-14-7-8-16(19)17(20)11-14)27(24,25)10-9-21-15-5-3-4-6-15/h7-8,11,13,15,21H,3-6,9-10,12H2,1-2H3/t13-/m0/s1
InChIKeyOJWVOAFAJJRURI-ZDUSSCGKSA-N
XLogP3.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[2-(cyclopentylamino)ethylsulfonyl-[(3,4-dichlorophenyl)methyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[2-(cyclopentylamino)ethylsulfonyl-[(3,4-dichlorophenyl)methyl]amino]propanoate (CID 44825375) is methyl (2S)-2-[2-(cyclopentylamino)ethylsulfonyl-[(3,4-dichlorophenyl)methyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[2-(cyclopentylamino)ethylsulfonyl-[(3,4-dichlorophenyl)methyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[2-(cyclopentylamino)ethylsulfonyl-[(3,4-dichlorophenyl)methyl]amino]propanoate is COC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)CCNC1CCCC1.
What is the InChIKey of methyl (2S)-2-[2-(cyclopentylamino)ethylsulfonyl-[(3,4-dichlorophenyl)methyl]amino]propanoate?
The InChIKey is OJWVOAFAJJRURI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26Cl2N2O4S/c1-13(18(23)26-2)22(12-14-7-8-16(19)17(20)11-14)27(24,25)10-9-21-15-5-3-4-6-15/h7-8,11,13,15,21H,3-6,9-10,12H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (2S)-2-[2-(cyclopentylamino)ethylsulfonyl-[(3,4-dichlorophenyl)methyl]amino]propanoate?
methyl (2S)-2-[2-(cyclopentylamino)ethylsulfonyl-[(3,4-dichlorophenyl)methyl]amino]propanoate has a molecular weight of 437.39 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[2-(cyclopentylamino)ethylsulfonyl-[(3,4-dichlorophenyl)methyl]amino]propanoate is sourced from PubChem (CID 44825375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).