N-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide

C12H17N3O4S2 — CID 98777540

IUPACN-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-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)c2cscn2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C12H17N3O4S2/c1-21(17,18)14-8-5-15(10-3-2-4-19-11(8)10)12(16)9-6-20-7-13-9/h6-8,10-11,14H,2-5H2,1H3/t8-,10+,11+/m0/s1
InChIKeyYLSWOIGHVOCFLO-JMJZKYOTSA-N
MW331.42 g/mol
LogP0.06
Rot. Bonds3

About N-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide

N-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide (PubChem CID 98777540) has the molecular formula C12H17N3O4S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide
PubChem CID98777540
Molecular FormulaC12H17N3O4S2
Molecular Weight331.42 g/mol
Exact Mass331.07
IUPAC NameN-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-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)c2cscn2)[C@@H]2CCCO[C@H]12
InChIInChI=1S/C12H17N3O4S2/c1-21(17,18)14-8-5-15(10-3-2-4-19-11(8)10)12(16)9-6-20-7-13-9/h6-8,10-11,14H,2-5H2,1H3/t8-,10+,11+/m0/s1
InChIKeyYLSWOIGHVOCFLO-JMJZKYOTSA-N
XLogP0.06
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
The IUPAC name of N-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide (CID 98777540) is N-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
The canonical SMILES for N-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-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)c2cscn2)[C@@H]2CCCO[C@H]12.
What is the InChIKey of N-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
The InChIKey is YLSWOIGHVOCFLO-JMJZKYOTSA-N. The full InChI is InChI=1S/C12H17N3O4S2/c1-21(17,18)14-8-5-15(10-3-2-4-19-11(8)10)12(16)9-6-20-7-13-9/h6-8,10-11,14H,2-5H2,1H3/t8-,10+,11+/m0/s1.
What are the key properties of N-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide?
N-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide has a molecular weight of 331.42 g/mol, XLogP of 0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aS,7aR)-1-(1,3-thiazole-4-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]methanesulfonamide is sourced from PubChem (CID 98777540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).