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

C18H18Cl2FN5O2S — CID 171580472

IUPAC2,5-dichloro-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)c2cc(Cl)ccc2Cl)c2nn[nH]n2)c1C
InChIInChI=1S/C18H18Cl2FN5O2S/c1-9-4-7-14(21)16(10(9)2)11(3)17(18-22-25-26-23-18)24-29(27,28)15-8-12(19)5-6-13(15)20/h4-8,11,17,24H,1-3H3,(H,22,23,25,26)/t11-,17+/m1/s1
InChIKeyKEXMFXPPZBJKQY-DIFFPNOSSA-N
MW458.35 g/mol
LogP4.09
Rot. Bonds6

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

2,5-dichloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide (PubChem CID 171580472) has the molecular formula C18H18Cl2FN5O2S and a molecular weight of 458.35 g/mol. Its IUPAC name is 2,5-dichloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dichloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide
PubChem CID171580472
Molecular FormulaC18H18Cl2FN5O2S
Molecular Weight458.35 g/mol
Exact Mass457.05
IUPAC Name2,5-dichloro-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)c2cc(Cl)ccc2Cl)c2nn[nH]n2)c1C
InChIInChI=1S/C18H18Cl2FN5O2S/c1-9-4-7-14(21)16(10(9)2)11(3)17(18-22-25-26-23-18)24-29(27,28)15-8-12(19)5-6-13(15)20/h4-8,11,17,24H,1-3H3,(H,22,23,25,26)/t11-,17+/m1/s1
InChIKeyKEXMFXPPZBJKQY-DIFFPNOSSA-N
XLogP4.09
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.35
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-cyano-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide
CID 164916689
2-[5-chloro-2-[[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]sulfamoyl]phenyl]acetamide
CID 171580476
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-(aminomethyl)-2-chloro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106051320
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
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-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide
CID 138520632
3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide
CID 138520692
2,5-dichloro-N-[1-(2,4-dimethylphenyl)ethyl]benzenesulfonamide
CID 22201049
5-(aminomethyl)-2-fluoro-N-[1-(2H-tetrazol-5-yl)ethyl]benzenesulfonamide
CID 106051346

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide?
The IUPAC name of 2,5-dichloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide (CID 171580472) is 2,5-dichloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 2,5-dichloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide?
The canonical SMILES for 2,5-dichloro-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)c2cc(Cl)ccc2Cl)c2nn[nH]n2)c1C.
What is the InChIKey of 2,5-dichloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide?
The InChIKey is KEXMFXPPZBJKQY-DIFFPNOSSA-N. The full InChI is InChI=1S/C18H18Cl2FN5O2S/c1-9-4-7-14(21)16(10(9)2)11(3)17(18-22-25-26-23-18)24-29(27,28)15-8-12(19)5-6-13(15)20/h4-8,11,17,24H,1-3H3,(H,22,23,25,26)/t11-,17+/m1/s1.
What are the key properties of 2,5-dichloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide?
2,5-dichloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide has a molecular weight of 458.35 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2H-tetrazol-5-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 171580472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).