N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-cyano-N-methylbenzenesulfonamide

C17H21N3O3S — CID 163314160

IUPACN-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-cyano-N-methylbenzenesulfonamide
SMILESCN1C[C@H]2C[C@@H](N(C)S(=O)(=O)c3cccc(C#N)c3)C[C@H]2CC1=O
InChIInChI=1S/C17H21N3O3S/c1-19-11-14-8-15(7-13(14)9-17(19)21)20(2)24(22,23)16-5-3-4-12(6-16)10-18/h3-6,13-15H,7-9,11H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyPTRUSMQBBGFFJZ-ZNMIVQPWSA-N
MW347.44 g/mol
LogP1.44
Rot. Bonds3

About N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-cyano-N-methylbenzenesulfonamide

N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-cyano-N-methylbenzenesulfonamide (PubChem CID 163314160) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-cyano-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-cyano-N-methylbenzenesulfonamide
PubChem CID163314160
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC NameN-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-cyano-N-methylbenzenesulfonamide
SMILESCN1C[C@H]2C[C@@H](N(C)S(=O)(=O)c3cccc(C#N)c3)C[C@H]2CC1=O
InChIInChI=1S/C17H21N3O3S/c1-19-11-14-8-15(7-13(14)9-17(19)21)20(2)24(22,23)16-5-3-4-12(6-16)10-18/h3-6,13-15H,7-9,11H2,1-2H3/t13-,14+,15-/m0/s1
InChIKeyPTRUSMQBBGFFJZ-ZNMIVQPWSA-N
XLogP1.44
TPSA81.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-cyano-N-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-cyano-N-methylbenzenesulfonamide?
The IUPAC name of N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-cyano-N-methylbenzenesulfonamide (CID 163314160) is N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-cyano-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-cyano-N-methylbenzenesulfonamide?
The canonical SMILES for N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-cyano-N-methylbenzenesulfonamide is CN1C[C@H]2C[C@@H](N(C)S(=O)(=O)c3cccc(C#N)c3)C[C@H]2CC1=O.
What is the InChIKey of N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-cyano-N-methylbenzenesulfonamide?
The InChIKey is PTRUSMQBBGFFJZ-ZNMIVQPWSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-19-11-14-8-15(7-13(14)9-17(19)21)20(2)24(22,23)16-5-3-4-12(6-16)10-18/h3-6,13-15H,7-9,11H2,1-2H3/t13-,14+,15-/m0/s1.
What are the key properties of N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-cyano-N-methylbenzenesulfonamide?
N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-cyano-N-methylbenzenesulfonamide has a molecular weight of 347.44 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4aS,6S,7aS)-2-methyl-3-oxo-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-6-yl]-3-cyano-N-methylbenzenesulfonamide is sourced from PubChem (CID 163314160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).