4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide

C26H26ClFN2O4S — CID 129242430

IUPAC4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F
InChIInChI=1S/C26H26ClFN2O4S/c1-30(2)35(31,32)25-13-17(22(27)14-23(25)28)16-33-26(10-11-26)21-15-29-12-9-19(21)20-5-3-4-6-24(20)34-18-7-8-18/h3-6,9,12-15,18H,7-8,10-11,16H2,1-2H3
InChIKeyHCQRCMHZASIMTQ-UHFFFAOYSA-N
MW517.02 g/mol
LogP5.54
Rot. Bonds9

About 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide

4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide (PubChem CID 129242430) has the molecular formula C26H26ClFN2O4S and a molecular weight of 517.02 g/mol. Its IUPAC name is 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide
PubChem CID129242430
Molecular FormulaC26H26ClFN2O4S
Molecular Weight517.02 g/mol
Exact Mass516.13
IUPAC Name4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F
InChIInChI=1S/C26H26ClFN2O4S/c1-30(2)35(31,32)25-13-17(22(27)14-23(25)28)16-33-26(10-11-26)21-15-29-12-9-19(21)20-5-3-4-6-24(20)34-18-7-8-18/h3-6,9,12-15,18H,7-8,10-11,16H2,1-2H3
InChIKeyHCQRCMHZASIMTQ-UHFFFAOYSA-N
XLogP5.54
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.02
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[3,5-Bis(trifluoromethyl)phenyl]sulfonyl-7-(2-chlorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine
CID 11613690
4-chloro-5-(6-chloro-4-methyl-3-pyridinyl)-2-fluoro-N-(2-methoxyphenyl)-N-methylbenzenesulfonamide
CID 59410238
5-[3,5-Bis(trifluoromethyl)phenyl]sulfonyl-7-(2-methoxyphenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine
CID 87315114
4-chloro-5-(4-chloro-6-methyl-3-pyridinyl)-2-fluoro-N-[(2-methoxyphenyl)methyl]benzenesulfonamide
CID 91573418
4-chloro-N-[[5-chloro-2-(2-methoxy-6-methylphenyl)-3-pyridinyl]-methoxymethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 123601963
1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129241553
3-[1-[[2-Chloro-5-(trifluoromethyl)phenyl]methoxy]cyclopropyl]-4-(2-cyclopropyloxyphenyl)pyridine
CID 129241628
1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4S,5R)-1,3,4,5,6-pentahydroxyhexan-2-yl]urea
CID 129241974
1-[4-[[4-chloro-5-[[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]amino]methyl]-2-fluorophenyl]sulfonyl-methylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129242026
1-[4-[[4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorophenyl]sulfonyl-propan-2-ylamino]butyl]-3-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]urea
CID 129242029
4-Chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluorobenzenesulfonyl chloride
CID 129242221
N-(4-aminobutyl)-4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N-propan-2-ylbenzenesulfonamide
CID 129242468

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide (CID 129242430) is 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cc(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c(Cl)cc1F.
What is the InChIKey of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide?
The InChIKey is HCQRCMHZASIMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O4S/c1-30(2)35(31,32)25-13-17(22(27)14-23(25)28)16-33-26(10-11-26)21-15-29-12-9-19(21)20-5-3-4-6-24(20)34-18-7-8-18/h3-6,9,12-15,18H,7-8,10-11,16H2,1-2H3.
What are the key properties of 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide?
4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide has a molecular weight of 517.02 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]-2-fluoro-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 129242430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).