4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide

C27H34FN3O6S2 — CID 135331652

IUPAC4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)CC2CCN(C(=O)c3cc(OCC4CCOCC4)nc(C4CC4)c3)CC2)c(F)c1
InChIInChI=1S/C27H34FN3O6S2/c28-23-15-22(39(29,34)35)3-4-25(23)38(33)17-19-5-9-31(10-6-19)27(32)21-13-24(20-1-2-20)30-26(14-21)37-16-18-7-11-36-12-8-18/h3-4,13-15,18-20H,1-2,5-12,16-17H2,(H2,29,34,35)
InChIKeyKXVQTJOSXSHGSM-UHFFFAOYSA-N
MW579.72 g/mol
LogP3.21
Rot. Bonds9

About 4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide

4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide (PubChem CID 135331652) has the molecular formula C27H34FN3O6S2 and a molecular weight of 579.72 g/mol. Its IUPAC name is 4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide
PubChem CID135331652
Molecular FormulaC27H34FN3O6S2
Molecular Weight579.72 g/mol
Exact Mass579.19
IUPAC Name4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(S(=O)CC2CCN(C(=O)c3cc(OCC4CCOCC4)nc(C4CC4)c3)CC2)c(F)c1
InChIInChI=1S/C27H34FN3O6S2/c28-23-15-22(39(29,34)35)3-4-25(23)38(33)17-19-5-9-31(10-6-19)27(32)21-13-24(20-1-2-20)30-26(14-21)37-16-18-7-11-36-12-8-18/h3-4,13-15,18-20H,1-2,5-12,16-17H2,(H2,29,34,35)
InChIKeyKXVQTJOSXSHGSM-UHFFFAOYSA-N
XLogP3.21
TPSA128.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.72
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide with MolForge

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Related Compounds

4-[(3aS,6aR)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]benzenesulfonamide
CID 118394119
4-[(3aR,6aS)-5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-3a-methoxy-6a-methyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-3-fluorobenzenesulfonamide
CID 126738549
4-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carbonyl]-2-fluorobenzenesulfonamide
CID 123554141
1-[2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carbonyl]piperidine-4-sulfinamide
CID 142427948
[4-(4-aminosulfanyl-2-fluorophenyl)sulfanylpiperazin-1-yl]-[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]methanone
CID 142427628
2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 135260201
2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 135331270
(4-aminosulfanyl-2-fluorophenyl)-[5-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 144930322
tert-butyl 4-[(2-fluoro-4-sulfamoylphenyl)sulfinylmethyl]piperidine-1-carboxylate
CID 151807736
2-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-N-(4-fluoropiperidin-4-yl)sulfonyl-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 126721493
[6-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]-1,3,3a,4,5,7,8,8a-octahydropyrrolo[3,4-d]azepin-2-yl]-(4,5,6,7-tetrahydro-2H-benzotriazol-5-yl)methanone
CID 123215207
[2-cyclopropyl-6-(oxan-4-ylmethoxy)-4-pyridinyl]-[5-(2,4,6,7-tetrahydrotriazolo[4,5-c]pyridine-5-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 126721511

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide (CID 135331652) is 4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide is NS(=O)(=O)c1ccc(S(=O)CC2CCN(C(=O)c3cc(OCC4CCOCC4)nc(C4CC4)c3)CC2)c(F)c1.
What is the InChIKey of 4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide?
The InChIKey is KXVQTJOSXSHGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN3O6S2/c28-23-15-22(39(29,34)35)3-4-25(23)38(33)17-19-5-9-31(10-6-19)27(32)21-13-24(20-1-2-20)30-26(14-21)37-16-18-7-11-36-12-8-18/h3-4,13-15,18-20H,1-2,5-12,16-17H2,(H2,29,34,35).
What are the key properties of 4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide?
4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide has a molecular weight of 579.72 g/mol, XLogP of 3.21, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[2-cyclopropyl-6-(oxan-4-ylmethoxy)pyridine-4-carbonyl]piperidin-4-yl]methylsulfinyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 135331652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).