N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide

C22H30ClN3O4S — CID 68620052

IUPACN-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N(C)CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1
InChIInChI=1S/C22H30ClN3O4S/c1-15-22(16(2)30-24-15)31(27,28)25(3)13-17-10-20(11-17)29-19-7-6-18(21(23)12-19)14-26-8-4-5-9-26/h6-7,12,17,20H,4-5,8-11,13-14H2,1-3H3
InChIKeyHDPQMKBZCBWICU-UHFFFAOYSA-N
MW468.02 g/mol
LogP4.02
Rot. Bonds8

About N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide

N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 68620052) has the molecular formula C22H30ClN3O4S and a molecular weight of 468.02 g/mol. Its IUPAC name is N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
PubChem CID68620052
Molecular FormulaC22H30ClN3O4S
Molecular Weight468.02 g/mol
Exact Mass467.16
IUPAC NameN-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
SMILESCc1noc(C)c1S(=O)(=O)N(C)CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1
InChIInChI=1S/C22H30ClN3O4S/c1-15-22(16(2)30-24-15)31(27,28)25(3)13-17-10-20(11-17)29-19-7-6-18(21(23)12-19)14-26-8-4-5-9-26/h6-7,12,17,20H,4-5,8-11,13-14H2,1-3H3
InChIKeyHDPQMKBZCBWICU-UHFFFAOYSA-N
XLogP4.02
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.02
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,4,5-trimethyl-1,2-oxazole-3-carboxamide
CID 90993702
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-methylnaphthalene-1-sulfonamide
CID 68633153
methyl 2-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylsulfamoyl]benzoate
CID 68618191
(5-ethyl-1,2-oxazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate
CID 68619677
[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl-methylcarbamic acid;methylcyclopropane
CID 68619466
(3-propan-2-yl-1,2-oxazol-5-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate
CID 68619474
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]-4-fluoro-N-methylbenzamide
CID 15985298
1-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-3-(4-fluorophenyl)-1-methylurea
CID 15985870
(5-cyclopropyl-1H-pyrazol-3-yl) N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N-methylcarbamate
CID 68618197
N-methyl-N-[[3-[4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]pyrrolidine-1-sulfonamide
CID 68618268

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
The IUPAC name of N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (CID 68620052) is N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.
What is the SMILES notation for N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
The canonical SMILES for N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)N(C)CC1CC(Oc2ccc(CN3CCCC3)c(Cl)c2)C1.
What is the InChIKey of N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
The InChIKey is HDPQMKBZCBWICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN3O4S/c1-15-22(16(2)30-24-15)31(27,28)25(3)13-17-10-20(11-17)29-19-7-6-18(21(23)12-19)14-26-8-4-5-9-26/h6-7,12,17,20H,4-5,8-11,13-14H2,1-3H3.
What are the key properties of N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?
N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 468.02 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-chloro-4-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 68620052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).