4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide

C21H25ClFN5O4S — CID 174233114

IUPAC4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide
SMILESCOc1c(S(=O)(=O)N[C@@H](c2nn[nH]n2)[C@@H](C)c2c(F)ccc(C)c2C)ccc(Cl)c1[C@@H](C)O
InChIInChI=1S/C21H25ClFN5O4S/c1-10-6-8-15(23)17(11(10)2)12(3)19(21-24-27-28-25-21)26-33(30,31)16-9-7-14(22)18(13(4)29)20(16)32-5/h6-9,12-13,19,26,29H,1-5H3,(H,24,25,27,28)/t12-,13+,19+/m0/s1
InChIKeyQGISCFZLLHLRAA-XEKQOVJPSA-N
MW497.98 g/mol
LogP3.49
Rot. Bonds8

About 4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide

4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide (PubChem CID 174233114) has the molecular formula C21H25ClFN5O4S and a molecular weight of 497.98 g/mol. Its IUPAC name is 4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide
PubChem CID174233114
Molecular FormulaC21H25ClFN5O4S
Molecular Weight497.98 g/mol
Exact Mass497.13
IUPAC Name4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide
SMILESCOc1c(S(=O)(=O)N[C@@H](c2nn[nH]n2)[C@@H](C)c2c(F)ccc(C)c2C)ccc(Cl)c1[C@@H](C)O
InChIInChI=1S/C21H25ClFN5O4S/c1-10-6-8-15(23)17(11(10)2)12(3)19(21-24-27-28-25-21)26-33(30,31)16-9-7-14(22)18(13(4)29)20(16)32-5/h6-9,12-13,19,26,29H,1-5H3,(H,24,25,27,28)/t12-,13+,19+/m0/s1
InChIKeyQGISCFZLLHLRAA-XEKQOVJPSA-N
XLogP3.49
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide?
The IUPAC name of 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) is 4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide is COc1c(S(=O)(=O)N[C@@H](c2nn[nH]n2)[C@@H](C)c2c(F)ccc(C)c2C)ccc(Cl)c1[C@@H](C)O.
What is the InChIKey of 4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide?
The InChIKey is QGISCFZLLHLRAA-XEKQOVJPSA-N. The full InChI is InChI=1S/C21H25ClFN5O4S/c1-10-6-8-15(23)17(11(10)2)12(3)19(21-24-27-28-25-21)26-33(30,31)16-9-7-14(22)18(13(4)29)20(16)32-5/h6-9,12-13,19,26,29H,1-5H3,(H,24,25,27,28)/t12-,13+,19+/m0/s1.
What are the key properties of 4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide?
4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide has a molecular weight of 497.98 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(1R,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]-3-[(1R)-1-hydroxyethyl]-2-methoxybenzenesulfonamide is sourced from PubChem (CID 174233114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).