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

C19H21ClFNO5S2 — CID 161079609

IUPACN-(2-chloro-5-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
SMILESCOc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1cc(F)ccc1Cl.S
InChIInChI=1S/C19H19ClFNO5S.H2S/c1-26-18-5-3-14(28(24,25)11-12-6-7-27-10-12)9-15(18)19(23)22-17-8-13(21)2-4-16(17)20;/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,22,23);1H2/t12-;/m0./s1
InChIKeyUFSVWKRCONLEBA-YDALLXLXSA-N
MW461.96 g/mol
LogP3.66
Rot. Bonds6

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

N-(2-chloro-5-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane (PubChem CID 161079609) has the molecular formula C19H21ClFNO5S2 and a molecular weight of 461.96 g/mol. Its IUPAC name is N-(2-chloro-5-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane.

Molecular Properties

Compound NameN-(2-chloro-5-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
PubChem CID161079609
Molecular FormulaC19H21ClFNO5S2
Molecular Weight461.96 g/mol
Exact Mass461.05
IUPAC NameN-(2-chloro-5-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
SMILESCOc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1cc(F)ccc1Cl.S
InChIInChI=1S/C19H19ClFNO5S.H2S/c1-26-18-5-3-14(28(24,25)11-12-6-7-27-10-12)9-15(18)19(23)22-17-8-13(21)2-4-16(17)20;/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,22,23);1H2/t12-;/m0./s1
InChIKeyUFSVWKRCONLEBA-YDALLXLXSA-N
XLogP3.66
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.96
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,5-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide
CID 159692994
N-(5-chloro-2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 159296553
2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]-N-(2,4,5-trifluorophenyl)benzamide
CID 161284309
N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 159389116
2-methoxy-N-(4-methylphenyl)-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane
CID 158668141
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
N-(2,5-dichlorophenyl)-2-methoxy-5-(oxolan-3-ylsulfamoyl)benzamide
CID 146237316
N-(2,4-difluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]sulfamoyl]benzamide
CID 146255929
2-methoxy-5-(oxolan-3-ylsulfamoyl)-N-(2,4,5-trifluorophenyl)benzamide
CID 146559528
methyl 2-hydroxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzoate
CID 161200499

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
The IUPAC name of N-(2-chloro-5-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane (CID 161079609) is N-(2-chloro-5-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane.
What is the SMILES notation for N-(2-chloro-5-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
The canonical SMILES for N-(2-chloro-5-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane is COc1ccc(S(=O)(=O)C[C@H]2CCOC2)cc1C(=O)Nc1cc(F)ccc1Cl.S.
What is the InChIKey of N-(2-chloro-5-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
The InChIKey is UFSVWKRCONLEBA-YDALLXLXSA-N. The full InChI is InChI=1S/C19H19ClFNO5S.H2S/c1-26-18-5-3-14(28(24,25)11-12-6-7-27-10-12)9-15(18)19(23)22-17-8-13(21)2-4-16(17)20;/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,22,23);1H2/t12-;/m0./s1.
What are the key properties of N-(2-chloro-5-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane?
N-(2-chloro-5-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane has a molecular weight of 461.96 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-fluorophenyl)-2-methoxy-5-[[(3S)-oxolan-3-yl]methylsulfonyl]benzamide;sulfane is sourced from PubChem (CID 161079609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).