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

C19H18ClFN6O2S — CID 164916689

IUPAC4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide
SMILESCc1ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)c2ccc(Cl)cc2C#N)c2nn[nH]n2)c1C
InChIInChI=1S/C19H18ClFN6O2S/c1-10-4-6-15(21)17(11(10)2)12(3)18(19-23-26-27-24-19)25-30(28,29)16-7-5-14(20)8-13(16)9-22/h4-8,12,18,25H,1-3H3,(H,23,24,26,27)/t12-,18+/m1/s1
InChIKeyQQQCQFWLGBPPFY-XIKOKIGWSA-N
MW448.91 g/mol
LogP3.30
Rot. Bonds6

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

4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide (PubChem CID 164916689) has the molecular formula C19H18ClFN6O2S and a molecular weight of 448.91 g/mol. Its IUPAC name is 4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide
PubChem CID164916689
Molecular FormulaC19H18ClFN6O2S
Molecular Weight448.91 g/mol
Exact Mass448.09
IUPAC Name4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide
SMILESCc1ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)c2ccc(Cl)cc2C#N)c2nn[nH]n2)c1C
InChIInChI=1S/C19H18ClFN6O2S/c1-10-4-6-15(21)17(11(10)2)12(3)18(19-23-26-27-24-19)25-30(28,29)16-7-5-14(20)8-13(16)9-22/h4-8,12,18,25H,1-3H3,(H,23,24,26,27)/t12-,18+/m1/s1
InChIKeyQQQCQFWLGBPPFY-XIKOKIGWSA-N
XLogP3.30
TPSA124.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide (CID 164916689) is 4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide is Cc1ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)c2ccc(Cl)cc2C#N)c2nn[nH]n2)c1C.
What is the InChIKey of 4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide?
The InChIKey is QQQCQFWLGBPPFY-XIKOKIGWSA-N. The full InChI is InChI=1S/C19H18ClFN6O2S/c1-10-4-6-15(21)17(11(10)2)12(3)18(19-23-26-27-24-19)25-30(28,29)16-7-5-14(20)8-13(16)9-22/h4-8,12,18,25H,1-3H3,(H,23,24,26,27)/t12-,18+/m1/s1.
What are the key properties of 4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide?
4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide has a molecular weight of 448.91 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 164916689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).