N-(2-hydroxy-5-methylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide

C18H20N2O5S — CID 155807128

IUPACN-(2-hydroxy-5-methylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide
SMILESCc1[nH]c(C(=O)Nc2cc(S(C)(=O)=O)ccc2O)c2c1C(=O)CCCC2
InChIInChI=1S/C18H20N2O5S/c1-10-16-12(5-3-4-6-15(16)22)17(19-10)18(23)20-13-9-11(26(2,24)25)7-8-14(13)21/h7-9,19,21H,3-6H2,1-2H3,(H,20,23)
InChIKeySPZRJWRBTQKZAP-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.59
Rot. Bonds3

About N-(2-hydroxy-5-methylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide

N-(2-hydroxy-5-methylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide (PubChem CID 155807128) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is N-(2-hydroxy-5-methylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide.

Molecular Properties

Compound NameN-(2-hydroxy-5-methylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide
PubChem CID155807128
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC NameN-(2-hydroxy-5-methylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide
SMILESCc1[nH]c(C(=O)Nc2cc(S(C)(=O)=O)ccc2O)c2c1C(=O)CCCC2
InChIInChI=1S/C18H20N2O5S/c1-10-16-12(5-3-4-6-15(16)22)17(19-10)18(23)20-13-9-11(26(2,24)25)7-8-14(13)21/h7-9,19,21H,3-6H2,1-2H3,(H,20,23)
InChIKeySPZRJWRBTQKZAP-UHFFFAOYSA-N
XLogP2.59
TPSA116.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-5-methylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide?
The IUPAC name of N-(2-hydroxy-5-methylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide (CID 155807128) is N-(2-hydroxy-5-methylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide.
What is the SMILES notation for N-(2-hydroxy-5-methylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide?
The canonical SMILES for N-(2-hydroxy-5-methylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide is Cc1[nH]c(C(=O)Nc2cc(S(C)(=O)=O)ccc2O)c2c1C(=O)CCCC2.
What is the InChIKey of N-(2-hydroxy-5-methylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide?
The InChIKey is SPZRJWRBTQKZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-10-16-12(5-3-4-6-15(16)22)17(19-10)18(23)20-13-9-11(26(2,24)25)7-8-14(13)21/h7-9,19,21H,3-6H2,1-2H3,(H,20,23).
What are the key properties of N-(2-hydroxy-5-methylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide?
N-(2-hydroxy-5-methylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide has a molecular weight of 376.43 g/mol, XLogP of 2.59, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-5-methylsulfonylphenyl)-3-methyl-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[c]pyrrole-1-carboxamide is sourced from PubChem (CID 155807128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).