methyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate

C18H22N4O4S — CID 67488140

IUPACmethyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate
SMILESCOC(=O)C(=CC1CCCC1)c1ccc(-n2nnnc2C)c(S(C)(=O)=O)c1
InChIInChI=1S/C18H22N4O4S/c1-12-19-20-21-22(12)16-9-8-14(11-17(16)27(3,24)25)15(18(23)26-2)10-13-6-4-5-7-13/h8-11,13H,4-7H2,1-3H3
InChIKeyHABHISJDRYEPFC-UHFFFAOYSA-N
MW390.47 g/mol
LogP2.12
Rot. Bonds5

About methyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate

methyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate (PubChem CID 67488140) has the molecular formula C18H22N4O4S and a molecular weight of 390.47 g/mol. Its IUPAC name is methyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate
PubChem CID67488140
Molecular FormulaC18H22N4O4S
Molecular Weight390.47 g/mol
Exact Mass390.14
IUPAC Namemethyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate
SMILESCOC(=O)C(=CC1CCCC1)c1ccc(-n2nnnc2C)c(S(C)(=O)=O)c1
InChIInChI=1S/C18H22N4O4S/c1-12-19-20-21-22(12)16-9-8-14(11-17(16)27(3,24)25)15(18(23)26-2)10-13-6-4-5-7-13/h8-11,13H,4-7H2,1-3H3
InChIKeyHABHISJDRYEPFC-UHFFFAOYSA-N
XLogP2.12
TPSA104.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate (CID 67488140) is methyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate is COC(=O)C(=CC1CCCC1)c1ccc(-n2nnnc2C)c(S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate?
The InChIKey is HABHISJDRYEPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O4S/c1-12-19-20-21-22(12)16-9-8-14(11-17(16)27(3,24)25)15(18(23)26-2)10-13-6-4-5-7-13/h8-11,13H,4-7H2,1-3H3.
What are the key properties of methyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate?
methyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate has a molecular weight of 390.47 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopentyl-2-[3-methylsulfonyl-4-(5-methyltetrazol-1-yl)phenyl]prop-2-enoate is sourced from PubChem (CID 67488140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).