N-[(3R,3aS,7aR)-1-(3-cyanobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide

C16H19N3O4S — CID 97386989

IUPACN-[(3R,3aS,7aR)-1-(3-cyanobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CN(C(=O)c2cccc(C#N)c2)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C16H19N3O4S/c1-24(21,22)18-13-10-19(14-6-3-7-23-15(13)14)16(20)12-5-2-4-11(8-12)9-17/h2,4-5,8,13-15,18H,3,6-7,10H2,1H3/t13-,14-,15-/m1/s1
InChIKeyNDLJBDJWYWAGJT-RBSFLKMASA-N
MW349.41 g/mol
LogP0.48
Rot. Bonds3

About N-[(3R,3aS,7aR)-1-(3-cyanobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide

N-[(3R,3aS,7aR)-1-(3-cyanobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide (PubChem CID 97386989) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[(3R,3aS,7aR)-1-(3-cyanobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3R,3aS,7aR)-1-(3-cyanobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
PubChem CID97386989
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC NameN-[(3R,3aS,7aR)-1-(3-cyanobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)N[C@@H]1CN(C(=O)c2cccc(C#N)c2)[C@@H]2CCCO[C@@H]21
InChIInChI=1S/C16H19N3O4S/c1-24(21,22)18-13-10-19(14-6-3-7-23-15(13)14)16(20)12-5-2-4-11(8-12)9-17/h2,4-5,8,13-15,18H,3,6-7,10H2,1H3/t13-,14-,15-/m1/s1
InChIKeyNDLJBDJWYWAGJT-RBSFLKMASA-N
XLogP0.48
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3R,3aS,7aR)-1-(3-cyanobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide with MolForge

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Related Compounds

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[(3S,3aS,7aR)-3-(cyclopropylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(3-methoxyphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aS,7aR)-1-(3-cyanobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
The IUPAC name of N-[(3R,3aS,7aR)-1-(3-cyanobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide (CID 97386989) is N-[(3R,3aS,7aR)-1-(3-cyanobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3R,3aS,7aR)-1-(3-cyanobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3R,3aS,7aR)-1-(3-cyanobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide is CS(=O)(=O)N[C@@H]1CN(C(=O)c2cccc(C#N)c2)[C@@H]2CCCO[C@@H]21.
What is the InChIKey of N-[(3R,3aS,7aR)-1-(3-cyanobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
The InChIKey is NDLJBDJWYWAGJT-RBSFLKMASA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-24(21,22)18-13-10-19(14-6-3-7-23-15(13)14)16(20)12-5-2-4-11(8-12)9-17/h2,4-5,8,13-15,18H,3,6-7,10H2,1H3/t13-,14-,15-/m1/s1.
What are the key properties of N-[(3R,3aS,7aR)-1-(3-cyanobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
N-[(3R,3aS,7aR)-1-(3-cyanobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide has a molecular weight of 349.41 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,3aS,7aR)-1-(3-cyanobenzoyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide is sourced from PubChem (CID 97386989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).