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

C24H30Cl2N2O4S — CID 68619090

IUPAC5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(C)CC1CC(Oc2cccc(CN3CCCC3)c2Cl)C1
InChIInChI=1S/C24H30Cl2N2O4S/c1-27(33(29,30)23-14-19(25)8-9-21(23)31-2)15-17-12-20(13-17)32-22-7-5-6-18(24(22)26)16-28-10-3-4-11-28/h5-9,14,17,20H,3-4,10-13,15-16H2,1-2H3
InChIKeyGDGIBFKSARJAII-UHFFFAOYSA-N
MW513.49 g/mol
LogP5.08
Rot. Bonds9

About 5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide

5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 68619090) has the molecular formula C24H30Cl2N2O4S and a molecular weight of 513.49 g/mol. Its IUPAC name is 5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide
PubChem CID68619090
Molecular FormulaC24H30Cl2N2O4S
Molecular Weight513.49 g/mol
Exact Mass512.13
IUPAC Name5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(Cl)cc1S(=O)(=O)N(C)CC1CC(Oc2cccc(CN3CCCC3)c2Cl)C1
InChIInChI=1S/C24H30Cl2N2O4S/c1-27(33(29,30)23-14-19(25)8-9-21(23)31-2)15-17-12-20(13-17)32-22-7-5-6-18(24(22)26)16-28-10-3-4-11-28/h5-9,14,17,20H,3-4,10-13,15-16H2,1-2H3
InChIKeyGDGIBFKSARJAII-UHFFFAOYSA-N
XLogP5.08
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.49
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-fluoro-N-methylbenzenesulfonamide
CID 68618622
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide
CID 68620033
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylpiperidine-1-sulfonamide
CID 68619498
[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;cyclobutane
CID 68620346
3-(4-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 68620439
3-tert-butyl-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 68619027
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3-dimethylbutanamide
CID 68618757
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-(3-fluorophenyl)-N-methylacetamide
CID 68619212
3-(2-chlorophenyl)-1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methylurea
CID 68619321
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide
CID 68633153
1-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-1-methyl-3-(3-methylphenyl)urea
CID 68620366
2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 68619360

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide (CID 68619090) is 5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide is COc1ccc(Cl)cc1S(=O)(=O)N(C)CC1CC(Oc2cccc(CN3CCCC3)c2Cl)C1.
What is the InChIKey of 5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide?
The InChIKey is GDGIBFKSARJAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O4S/c1-27(33(29,30)23-14-19(25)8-9-21(23)31-2)15-17-12-20(13-17)32-22-7-5-6-18(24(22)26)16-28-10-3-4-11-28/h5-9,14,17,20H,3-4,10-13,15-16H2,1-2H3.
What are the key properties of 5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide?
5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide has a molecular weight of 513.49 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 68619090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).