2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide

C23H27Cl2FN2O3S — CID 68619360

IUPAC2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C23H27Cl2FN2O3S/c1-27(32(29,30)23-7-5-18(26)12-22(23)25)14-16-10-20(11-16)31-19-6-4-17(21(24)13-19)15-28-8-2-3-9-28/h4-7,12-13,16,20H,2-3,8-11,14-15H2,1H3
InChIKeyYHHSAOJTRIQPQR-UHFFFAOYSA-N
MW501.45 g/mol
LogP5.21
Rot. Bonds8

About 2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide

2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 68619360) has the molecular formula C23H27Cl2FN2O3S and a molecular weight of 501.45 g/mol. Its IUPAC name is 2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID68619360
Molecular FormulaC23H27Cl2FN2O3S
Molecular Weight501.45 g/mol
Exact Mass500.11
IUPAC Name2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1)S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C23H27Cl2FN2O3S/c1-27(32(29,30)23-7-5-18(26)12-22(23)25)14-16-10-20(11-16)31-19-6-4-17(21(24)13-19)15-28-8-2-3-9-28/h4-7,12-13,16,20H,2-3,8-11,14-15H2,1H3
InChIKeyYHHSAOJTRIQPQR-UHFFFAOYSA-N
XLogP5.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.45
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide
CID 68633153
methyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate
CID 68618191
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 68620052
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzamide
CID 15985298
1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea
CID 15985870
[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane
CID 68619466
3-(2-chlorophenyl)-1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 15985075
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-fluoro-N-methylbenzenesulfonamide
CID 68618622
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,1,5-trimethylpyrazole-3-carboxamide
CID 91298754
5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide
CID 68619090
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,4,5-trimethyl-1,2-oxazole-3-carboxamide
CID 90993702
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide
CID 68620033

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide (CID 68619360) is 2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide is CN(CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1)S(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is YHHSAOJTRIQPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2FN2O3S/c1-27(32(29,30)23-7-5-18(26)12-22(23)25)14-16-10-20(11-16)31-19-6-4-17(21(24)13-19)15-28-8-2-3-9-28/h4-7,12-13,16,20H,2-3,8-11,14-15H2,1H3.
What are the key properties of 2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide?
2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 501.45 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 68619360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).