N-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane

C36H43ClF2N6O10S4 — CID 161084195

IUPACN-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
SMILESCOc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1nc(C)c(F)c(Cl)n1.COc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1ncc(F)c(C)n1.S.S
InChIInChI=1S/C18H19ClFN3O5S.C18H20FN3O5S.2H2S/c1-10-15(20)16(19)22-18(21-10)23-17(24)13-7-12(3-4-14(13)27-2)29(25,26)9-11-5-6-28-8-11;1-11-15(19)8-20-18(21-11)22-17(23)14-7-13(3-4-16(14)26-2)28(24,25)10-12-5-6-27-9-12;;/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,21,22,23,24);3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,20,21,22,23);2*1H2/t11-;12-;;/m00../s1
InChIKeyUGHGKBPWOFZTCD-XXHAXISISA-N
MW921.49 g/mol
LogP4.87
Rot. Bonds12

About N-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane

N-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane (PubChem CID 161084195) has the molecular formula C36H43ClF2N6O10S4 and a molecular weight of 921.49 g/mol. Its IUPAC name is N-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane.

Molecular Properties

Compound NameN-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
PubChem CID161084195
Molecular FormulaC36H43ClF2N6O10S4
Molecular Weight921.49 g/mol
Exact Mass920.16
IUPAC NameN-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
SMILESCOc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1nc(C)c(F)c(Cl)n1.COc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1ncc(F)c(C)n1.S.S
InChIInChI=1S/C18H19ClFN3O5S.C18H20FN3O5S.2H2S/c1-10-15(20)16(19)22-18(21-10)23-17(24)13-7-12(3-4-14(13)27-2)29(25,26)9-11-5-6-28-8-11;1-11-15(19)8-20-18(21-11)22-17(23)14-7-13(3-4-16(14)26-2)28(24,25)10-12-5-6-27-9-12;;/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,21,22,23,24);3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,20,21,22,23);2*1H2/t11-;12-;;/m00../s1
InChIKeyUGHGKBPWOFZTCD-XXHAXISISA-N
XLogP4.87
TPSA214.96 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.49
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane with MolForge

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Related Compounds

N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-(oxolan-3-ylsulfamoyl)benzamide
CID 146237320
2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-N-(2,4,5-trifluorophenyl)benzamide
CID 161284309
N-(3,5-difluoro-2-pyridinyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide
CID 161411406
N-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 159296553
2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 158668141
N-(2-chloro-5-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 161079609
N-(2,5-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide
CID 159692994
N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 159389116
N-(3-cyanophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 159506018
N-(5-fluoro-6-methyl-2-pyridinyl)-2-methoxy-5-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]benzamide
CID 158573906
N-(5-fluoro-2-pyridinyl)-5-[(3-hydroxycyclobutyl)methylsulfonyl]-2-methoxybenzamide
CID 147934206
methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate
CID 161200499

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
The IUPAC name of N-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane (CID 161084195) is N-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane.
What is the SMILES notation for N-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
The canonical SMILES for N-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane is COc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1nc(C)c(F)c(Cl)n1.COc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1ncc(F)c(C)n1.S.S.
What is the InChIKey of N-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
The InChIKey is UGHGKBPWOFZTCD-XXHAXISISA-N. The full InChI is InChI=1S/C18H19ClFN3O5S.C18H20FN3O5S.2H2S/c1-10-15(20)16(19)22-18(21-10)23-17(24)13-7-12(3-4-14(13)27-2)29(25,26)9-11-5-6-28-8-11;1-11-15(19)8-20-18(21-11)22-17(23)14-7-13(3-4-16(14)26-2)28(24,25)10-12-5-6-27-9-12;;/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,21,22,23,24);3-4,7-8,12H,5-6,9-10H2,1-2H3,(H,20,21,22,23);2*1H2/t11-;12-;;/m00../s1.
What are the key properties of N-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
N-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane has a molecular weight of 921.49 g/mol, XLogP of 4.87, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-5-fluoro-6-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;N-(5-fluoro-4-methylpyrimidin-2-yl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane is sourced from PubChem (CID 161084195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).