2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide

C20H22ClFN6O3S — CID 171580476

IUPAC2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide
SMILESCc1ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)c2ccc(Cl)cc2CC(N)=O)c2nn[nH]n2)c1C
InChIInChI=1S/C20H22ClFN6O3S/c1-10-4-6-15(22)18(11(10)2)12(3)19(20-24-27-28-25-20)26-32(30,31)16-7-5-14(21)8-13(16)9-17(23)29/h4-8,12,19,26H,9H2,1-3H3,(H2,23,29)(H,24,25,27,28)/t12-,19+/m1/s1
InChIKeyIAOIGWAYVZVMBA-BLVKFPJESA-N
MW480.95 g/mol
LogP2.46
Rot. Bonds8

About 2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide

2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide (PubChem CID 171580476) has the molecular formula C20H22ClFN6O3S and a molecular weight of 480.95 g/mol. Its IUPAC name is 2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide
PubChem CID171580476
Molecular FormulaC20H22ClFN6O3S
Molecular Weight480.95 g/mol
Exact Mass480.11
IUPAC Name2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide
SMILESCc1ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)c2ccc(Cl)cc2CC(N)=O)c2nn[nH]n2)c1C
InChIInChI=1S/C20H22ClFN6O3S/c1-10-4-6-15(22)18(11(10)2)12(3)19(20-24-27-28-25-20)26-32(30,31)16-7-5-14(21)8-13(16)9-17(23)29/h4-8,12,19,26H,9H2,1-3H3,(H2,23,29)(H,24,25,27,28)/t12-,19+/m1/s1
InChIKeyIAOIGWAYVZVMBA-BLVKFPJESA-N
XLogP2.46
TPSA143.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2,5-dichloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide
CID 171580472
4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide
CID 164916689
4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide
CID 174233114
4-chloro-N-[2-(6-chloro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-methylbenzenesulfonamide
CID 174233072
5-chloro-2-[[3-(6-fluoro-2,3-dimethylphenyl)-1-hydrazinyl-1-oxobutan-2-yl]sulfamoyl]benzamide
CID 155284348
5-chloro-2-[[(2S,3R)-3-(6-fluoro-2,3-dimethylphenyl)-1-hydrazinyl-1-oxobutan-2-yl]sulfamoyl]benzamide
CID 142600999
5-(aminomethyl)-2-fluoro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106051346
3-fluoro-4-[1-(2H-tetrazol-5-yl)ethylsulfamoyl]benzoic acid
CID 79177706
5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid
CID 138520399
tert-butyl (2S)-2-[[4-chloro-2-hydroxy-5-(methoxymethyl)phenyl]sulfonylamino]-3-(6-fluoro-2,3-dimethylphenyl)butanoate
CID 171096758
3-(aminomethyl)-2,5-dichloro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106051329
4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-(2-hydroxy-1-phenylmethoxyethyl)benzenesulfonamide
CID 167519228

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide?
The IUPAC name of 2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide (CID 171580476) is 2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide is Cc1ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)c2ccc(Cl)cc2CC(N)=O)c2nn[nH]n2)c1C.
What is the InChIKey of 2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide?
The InChIKey is IAOIGWAYVZVMBA-BLVKFPJESA-N. The full InChI is InChI=1S/C20H22ClFN6O3S/c1-10-4-6-15(22)18(11(10)2)12(3)19(20-24-27-28-25-20)26-32(30,31)16-7-5-14(21)8-13(16)9-17(23)29/h4-8,12,19,26H,9H2,1-3H3,(H2,23,29)(H,24,25,27,28)/t12-,19+/m1/s1.
What are the key properties of 2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide?
2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide has a molecular weight of 480.95 g/mol, XLogP of 2.46, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide is sourced from PubChem (CID 171580476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).