N-[(3aS,7aS)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]acetamide

C16H23N3O3S — CID 110136957

IUPACN-[(3aS,7aS)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]acetamide
SMILESCC(=O)N[C@@]12CCN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]1CNC2
InChIInChI=1S/C16H23N3O3S/c1-12-3-5-15(6-4-12)23(21,22)19-8-7-16(18-13(2)20)11-17-9-14(16)10-19/h3-6,14,17H,7-11H2,1-2H3,(H,18,20)/t14-,16+/m0/s1
InChIKeyLAXYZBNUERMXKD-GOEBONIOSA-N
MW337.44 g/mol
LogP0.48
Rot. Bonds3

About N-[(3aS,7aS)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]acetamide

N-[(3aS,7aS)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]acetamide (PubChem CID 110136957) has the molecular formula C16H23N3O3S and a molecular weight of 337.44 g/mol. Its IUPAC name is N-[(3aS,7aS)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]acetamide.

Molecular Properties

Compound NameN-[(3aS,7aS)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]acetamide
PubChem CID110136957
Molecular FormulaC16H23N3O3S
Molecular Weight337.44 g/mol
Exact Mass337.15
IUPAC NameN-[(3aS,7aS)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]acetamide
SMILESCC(=O)N[C@@]12CCN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]1CNC2
InChIInChI=1S/C16H23N3O3S/c1-12-3-5-15(6-4-12)23(21,22)19-8-7-16(18-13(2)20)11-17-9-14(16)10-19/h3-6,14,17H,7-11H2,1-2H3,(H,18,20)/t14-,16+/m0/s1
InChIKeyLAXYZBNUERMXKD-GOEBONIOSA-N
XLogP0.48
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,7aS)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]acetamide with MolForge

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Related Compounds

bis[4-(4-methylphenyl)sulfonylpiperazin-2-yl]methanone
CID 174594643
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CID 81103611
3-chloro-1-(4-methylphenyl)sulfonylpyrrolidine
CID 63400608
N-[4-[2-(4-methylphenyl)morpholin-4-yl]sulfonylphenyl]acetamide
CID 110326603
dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate
CID 86811230
2-(4-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 120718665
(3R)-1-(4-methylphenyl)sulfonyl-3-prop-1-en-2-ylpyrrolidine
CID 134851908
(3S)-N-[(1S)-1-(4-methylphenyl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073136
3-methyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine-4-carbonyl chloride
CID 74935523
1-(4-methylphenyl)sulfonyl-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982909
(3R)-N'-(cyclopentanecarbonyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carbohydrazide
CID 9473935
1-(azetidin-3-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 66201582

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,7aS)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The IUPAC name of N-[(3aS,7aS)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]acetamide (CID 110136957) is N-[(3aS,7aS)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]acetamide.
What is the SMILES notation for N-[(3aS,7aS)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The canonical SMILES for N-[(3aS,7aS)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]acetamide is CC(=O)N[C@@]12CCN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]1CNC2.
What is the InChIKey of N-[(3aS,7aS)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]acetamide?
The InChIKey is LAXYZBNUERMXKD-GOEBONIOSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-12-3-5-15(6-4-12)23(21,22)19-8-7-16(18-13(2)20)11-17-9-14(16)10-19/h3-6,14,17H,7-11H2,1-2H3,(H,18,20)/t14-,16+/m0/s1.
What are the key properties of N-[(3aS,7aS)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]acetamide?
N-[(3aS,7aS)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]acetamide has a molecular weight of 337.44 g/mol, XLogP of 0.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,7aS)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]acetamide is sourced from PubChem (CID 110136957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).