N-[(4-cyclohexylsulfonylphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

C21H25N3O3S — CID 71727682

IUPACN-[(4-cyclohexylsulfonylphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)C2CCCCC2)cc1)N1Cc2ccncc2C1
InChIInChI=1S/C21H25N3O3S/c25-21(24-14-17-10-11-22-13-18(17)15-24)23-12-16-6-8-20(9-7-16)28(26,27)19-4-2-1-3-5-19/h6-11,13,19H,1-5,12,14-15H2,(H,23,25)
InChIKeyFSKWZBIVMXYVIB-UHFFFAOYSA-N
MW399.52 g/mol
LogP3.41
Rot. Bonds4

About N-[(4-cyclohexylsulfonylphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

N-[(4-cyclohexylsulfonylphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 71727682) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-[(4-cyclohexylsulfonylphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-cyclohexylsulfonylphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
PubChem CID71727682
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-[(4-cyclohexylsulfonylphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)C2CCCCC2)cc1)N1Cc2ccncc2C1
InChIInChI=1S/C21H25N3O3S/c25-21(24-14-17-10-11-22-13-18(17)15-24)23-12-16-6-8-20(9-7-16)28(26,27)19-4-2-1-3-5-19/h6-11,13,19H,1-5,12,14-15H2,(H,23,25)
InChIKeyFSKWZBIVMXYVIB-UHFFFAOYSA-N
XLogP3.41
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexylsulfonylphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The IUPAC name of N-[(4-cyclohexylsulfonylphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 71727682) is N-[(4-cyclohexylsulfonylphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[(4-cyclohexylsulfonylphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The canonical SMILES for N-[(4-cyclohexylsulfonylphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is O=C(NCc1ccc(S(=O)(=O)C2CCCCC2)cc1)N1Cc2ccncc2C1.
What is the InChIKey of N-[(4-cyclohexylsulfonylphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
The InChIKey is FSKWZBIVMXYVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c25-21(24-14-17-10-11-22-13-18(17)15-24)23-12-16-6-8-20(9-7-16)28(26,27)19-4-2-1-3-5-19/h6-11,13,19H,1-5,12,14-15H2,(H,23,25).
What are the key properties of N-[(4-cyclohexylsulfonylphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?
N-[(4-cyclohexylsulfonylphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyclohexylsulfonylphenyl)methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 71727682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).