N-[[(3S,3aR,7aR)-5-(5-chloropyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide

C14H19ClN4O4S — CID 131689146

IUPACN-[[(3S,3aR,7aR)-5-(5-chloropyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(C(=O)c3ncc(Cl)cn3)C[C@@H]21
InChIInChI=1S/C14H19ClN4O4S/c1-24(21,22)18-6-12-11-7-19(3-2-9(11)8-23-12)14(20)13-16-4-10(15)5-17-13/h4-5,9,11-12,18H,2-3,6-8H2,1H3/t9-,11-,12+/m0/s1
InChIKeyJPQMXHDZJWAHRE-ZMLRMANQSA-N
MW374.85 g/mol
LogP0.16
Rot. Bonds4

About N-[[(3S,3aR,7aR)-5-(5-chloropyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide

N-[[(3S,3aR,7aR)-5-(5-chloropyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide (PubChem CID 131689146) has the molecular formula C14H19ClN4O4S and a molecular weight of 374.85 g/mol. Its IUPAC name is N-[[(3S,3aR,7aR)-5-(5-chloropyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[(3S,3aR,7aR)-5-(5-chloropyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
PubChem CID131689146
Molecular FormulaC14H19ClN4O4S
Molecular Weight374.85 g/mol
Exact Mass374.08
IUPAC NameN-[[(3S,3aR,7aR)-5-(5-chloropyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(C(=O)c3ncc(Cl)cn3)C[C@@H]21
InChIInChI=1S/C14H19ClN4O4S/c1-24(21,22)18-6-12-11-7-19(3-2-9(11)8-23-12)14(20)13-16-4-10(15)5-17-13/h4-5,9,11-12,18H,2-3,6-8H2,1H3/t9-,11-,12+/m0/s1
InChIKeyJPQMXHDZJWAHRE-ZMLRMANQSA-N
XLogP0.16
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(3S,3aR,7aR)-5-(5-chloropyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aR,7aR)-5-(5-chloropyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[(3S,3aR,7aR)-5-(5-chloropyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide (CID 131689146) is N-[[(3S,3aR,7aR)-5-(5-chloropyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[(3S,3aR,7aR)-5-(5-chloropyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[(3S,3aR,7aR)-5-(5-chloropyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide is CS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(C(=O)c3ncc(Cl)cn3)C[C@@H]21.
What is the InChIKey of N-[[(3S,3aR,7aR)-5-(5-chloropyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
The InChIKey is JPQMXHDZJWAHRE-ZMLRMANQSA-N. The full InChI is InChI=1S/C14H19ClN4O4S/c1-24(21,22)18-6-12-11-7-19(3-2-9(11)8-23-12)14(20)13-16-4-10(15)5-17-13/h4-5,9,11-12,18H,2-3,6-8H2,1H3/t9-,11-,12+/m0/s1.
What are the key properties of N-[[(3S,3aR,7aR)-5-(5-chloropyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide?
N-[[(3S,3aR,7aR)-5-(5-chloropyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide has a molecular weight of 374.85 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aR,7aR)-5-(5-chloropyrimidine-2-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 131689146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).