N-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane

C19H20ClF2NO5S2 — CID 159296553

IUPACN-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
SMILESCOc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1cc(Cl)c(F)cc1F.S
InChIInChI=1S/C19H18ClF2NO5S.H2S/c1-27-18-3-2-12(29(25,26)10-11-4-5-28-9-11)6-13(18)19(24)23-17-7-14(20)15(21)8-16(17)22;/h2-3,6-8,11H,4-5,9-10H2,1H3,(H,23,24);1H2/t11-;/m0./s1
InChIKeyLAUIXHCZRMNGNO-MERQFXBCSA-N
MW479.95 g/mol
LogP3.80
Rot. Bonds6

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

N-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane (PubChem CID 159296553) has the molecular formula C19H20ClF2NO5S2 and a molecular weight of 479.95 g/mol. Its IUPAC name is N-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane.

Molecular Properties

Compound NameN-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
PubChem CID159296553
Molecular FormulaC19H20ClF2NO5S2
Molecular Weight479.95 g/mol
Exact Mass479.04
IUPAC NameN-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
SMILESCOc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1cc(Cl)c(F)cc1F.S
InChIInChI=1S/C19H18ClF2NO5S.H2S/c1-27-18-3-2-12(29(25,26)10-11-4-5-28-9-11)6-13(18)19(24)23-17-7-14(20)15(21)8-16(17)22;/h2-3,6-8,11H,4-5,9-10H2,1H3,(H,23,24);1H2/t11-;/m0./s1
InChIKeyLAUIXHCZRMNGNO-MERQFXBCSA-N
XLogP3.80
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.95
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-N-(2,4,5-trifluorophenyl)benzamide
CID 161284309
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
2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 158668141
N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 159389116
N-(3,5-difluoro-2-pyridinyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide
CID 161411406
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
N-(3-cyanophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 159506018
2-methoxy-5-(oxolan-3-ylsulfamoyl)-N-(2,4,5-trifluorophenyl)benzamide
CID 146559528
N-(2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]sulfamoyl]benzamide
CID 146255929
N-(2,5-dichlorophenyl)-2-methoxy-5-(oxolan-3-ylsulfamoyl)benzamide
CID 146237316
methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate
CID 161200499

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
The IUPAC name of N-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane (CID 159296553) is N-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane.
What is the SMILES notation for N-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
The canonical SMILES for N-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane is COc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1cc(Cl)c(F)cc1F.S.
What is the InChIKey of N-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
The InChIKey is LAUIXHCZRMNGNO-MERQFXBCSA-N. The full InChI is InChI=1S/C19H18ClF2NO5S.H2S/c1-27-18-3-2-12(29(25,26)10-11-4-5-28-9-11)6-13(18)19(24)23-17-7-14(20)15(21)8-16(17)22;/h2-3,6-8,11H,4-5,9-10H2,1H3,(H,23,24);1H2/t11-;/m0./s1.
What are the key properties of N-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
N-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane has a molecular weight of 479.95 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane is sourced from PubChem (CID 159296553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).