3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide

C19H20Cl2FNO4S — CID 52756763

IUPAC3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide
SMILESCOc1ccc(Cl)cc1C1(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C19H20Cl2FNO4S/c1-26-18-5-2-13(20)10-15(18)19(6-8-27-9-7-19)12-23-28(24,25)14-3-4-17(22)16(21)11-14/h2-5,10-11,23H,6-9,12H2,1H3
InChIKeyNEVTTWBDZBIUCV-UHFFFAOYSA-N
MW448.34 g/mol
LogP4.17
Rot. Bonds6

About 3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide

3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide (PubChem CID 52756763) has the molecular formula C19H20Cl2FNO4S and a molecular weight of 448.34 g/mol. Its IUPAC name is 3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide
PubChem CID52756763
Molecular FormulaC19H20Cl2FNO4S
Molecular Weight448.34 g/mol
Exact Mass447.05
IUPAC Name3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide
SMILESCOc1ccc(Cl)cc1C1(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CCOCC1
InChIInChI=1S/C19H20Cl2FNO4S/c1-26-18-5-2-13(20)10-15(18)19(6-8-27-9-7-19)12-23-28(24,25)14-3-4-17(22)16(21)11-14/h2-5,10-11,23H,6-9,12H2,1H3
InChIKeyNEVTTWBDZBIUCV-UHFFFAOYSA-N
XLogP4.17
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-methylbenzenesulfonamide
CID 47959613
4-fluoro-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-3-methylbenzenesulfonamide
CID 27450995
3-chloro-4-methoxy-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 27450563
N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-cyanobutane-1-sulfonamide
CID 56586785
N-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-1-methylpyrazole-4-sulfonamide
CID 86839334
(2R)-2-amino-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]propanamide
CID 119303817
4-methoxy-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]-3,5-dimethylbenzenesulfonamide
CID 27451012
(3R)-3-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methylamino]oxolan-2-one
CID 95624551
4-amino-2-fluoro-N-[[4-(2-methoxyphenyl)oxan-4-yl]methyl]benzenesulfonamide
CID 167840472
1-[2-(5-chloro-2-methoxyphenyl)-7-oxaspiro[3.5]nonan-2-yl]-N-methylmethanamine
CID 65006264
3-chloro-4-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 42992279
1-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111962707

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide (CID 52756763) is 3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide is COc1ccc(Cl)cc1C1(CNS(=O)(=O)c2ccc(F)c(Cl)c2)CCOCC1.
What is the InChIKey of 3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide?
The InChIKey is NEVTTWBDZBIUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2FNO4S/c1-26-18-5-2-13(20)10-15(18)19(6-8-27-9-7-19)12-23-28(24,25)14-3-4-17(22)16(21)11-14/h2-5,10-11,23H,6-9,12H2,1H3.
What are the key properties of 3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide?
3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide has a molecular weight of 448.34 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(5-chloro-2-methoxyphenyl)oxan-4-yl]methyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 52756763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).