N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide

C27H31ClN2O3S — CID 68633153

IUPACN-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide
SMILESCN(CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C27H31ClN2O3S/c1-29(34(31,32)27-10-6-8-21-7-2-3-9-25(21)27)18-20-15-24(16-20)33-23-12-11-22(26(28)17-23)19-30-13-4-5-14-30/h2-3,6-12,17,20,24H,4-5,13-16,18-19H2,1H3
InChIKeyLSMMVFSLXAWXMV-UHFFFAOYSA-N
MW499.08 g/mol
LogP5.57
Rot. Bonds8

About N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide

N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide (PubChem CID 68633153) has the molecular formula C27H31ClN2O3S and a molecular weight of 499.08 g/mol. Its IUPAC name is N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide
PubChem CID68633153
Molecular FormulaC27H31ClN2O3S
Molecular Weight499.08 g/mol
Exact Mass498.17
IUPAC NameN-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide
SMILESCN(CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C27H31ClN2O3S/c1-29(34(31,32)27-10-6-8-21-7-2-3-9-25(21)27)18-20-15-24(16-20)33-23-12-11-22(26(28)17-23)19-30-13-4-5-14-30/h2-3,6-12,17,20,24H,4-5,13-16,18-19H2,1H3
InChIKeyLSMMVFSLXAWXMV-UHFFFAOYSA-N
XLogP5.57
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.08
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate
CID 68618191
2-chloro-N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-4-fluoro-N-methylbenzenesulfonamide
CID 68619360
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 68620052
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
[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane
CID 68619466
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
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide
CID 68620033
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,1,5-trimethylpyrazole-3-carboxamide
CID 91298754
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,4,5-trimethyl-1,2-oxazole-3-carboxamide
CID 90993702

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide?
The IUPAC name of N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide (CID 68633153) is N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide.
What is the SMILES notation for N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide?
The canonical SMILES for N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide is CN(CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide?
The InChIKey is LSMMVFSLXAWXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O3S/c1-29(34(31,32)27-10-6-8-21-7-2-3-9-25(21)27)18-20-15-24(16-20)33-23-12-11-22(26(28)17-23)19-30-13-4-5-14-30/h2-3,6-12,17,20,24H,4-5,13-16,18-19H2,1H3.
What are the key properties of N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide?
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide has a molecular weight of 499.08 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylnaphthalene-1-sulfonamide is sourced from PubChem (CID 68633153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).