(1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide

C16H21N3O4S — CID 71836830

IUPAC(1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)N2C[C@@H]3C[C@H](NS(C)(=O)=O)[C@H]2C3)c1
InChIInChI=1S/C16H21N3O4S/c1-10(20)12-4-3-5-13(8-12)17-16(21)19-9-11-6-14(15(19)7-11)18-24(2,22)23/h3-5,8,11,14-15,18H,6-7,9H2,1-2H3,(H,17,21)/t11-,14+,15-/m1/s1
InChIKeyCAEMGVAWSPOPMX-BYCMXARLSA-N
MW351.43 g/mol
LogP1.43
Rot. Bonds4

About (1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 71836830) has the molecular formula C16H21N3O4S and a molecular weight of 351.43 g/mol. Its IUPAC name is (1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID71836830
Molecular FormulaC16H21N3O4S
Molecular Weight351.43 g/mol
Exact Mass351.13
IUPAC Name(1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)c1cccc(NC(=O)N2C[C@@H]3C[C@H](NS(C)(=O)=O)[C@H]2C3)c1
InChIInChI=1S/C16H21N3O4S/c1-10(20)12-4-3-5-13(8-12)17-16(21)19-9-11-6-14(15(19)7-11)18-24(2,22)23/h3-5,8,11,14-15,18H,6-7,9H2,1-2H3,(H,17,21)/t11-,14+,15-/m1/s1
InChIKeyCAEMGVAWSPOPMX-BYCMXARLSA-N
XLogP1.43
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1R,4R,6S)-6-benzamido-N-(3-ethylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 91903403
N-(3-acetylphenyl)-3-azatricyclo[4.2.1.02,5]nonane-3-carboxamide
CID 86768699
(2S,4R)-1-[(3-acetylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843514
(2R,4R)-1-[(3-acetylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000304
N-[2-(2-phenylsulfanylacetyl)-2-azabicyclo[2.2.1]heptan-6-yl]methanesulfonamide
CID 156601632
N-(3-acetylphenyl)-2,5-dimethylmorpholine-4-carboxamide
CID 61345863
N-(3-acetylphenyl)-3-hydroxy-4-methylpiperidine-1-carboxamide
CID 103896288
N-(3-acetylphenyl)-4-ethylsulfonylpiperazine-1-carboxamide
CID 51102257
N-(3-acetylphenyl)-2-(hydroxymethyl)piperidine-1-carboxamide
CID 61346659
(2S,6S)-N-(3-acetylphenyl)-2,6-dimethylmorpholine-4-carboxamide
CID 969916
N-(3-acetylphenyl)-2,3-dimethylpiperidine-1-carboxamide
CID 62124695
4-[(3-acetylphenyl)carbamoyl]thiomorpholine-3-carboxylic acid
CID 82902218

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 71836830) is (1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide is CC(=O)c1cccc(NC(=O)N2C[C@@H]3C[C@H](NS(C)(=O)=O)[C@H]2C3)c1.
What is the InChIKey of (1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is CAEMGVAWSPOPMX-BYCMXARLSA-N. The full InChI is InChI=1S/C16H21N3O4S/c1-10(20)12-4-3-5-13(8-12)17-16(21)19-9-11-6-14(15(19)7-11)18-24(2,22)23/h3-5,8,11,14-15,18H,6-7,9H2,1-2H3,(H,17,21)/t11-,14+,15-/m1/s1.
What are the key properties of (1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 351.43 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6S)-N-(3-acetylphenyl)-6-(methanesulfonamido)-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 71836830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).