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

C23H31ClN2O3S2 — CID 68620033

IUPACN-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CC2CC(Oc3cccc(CN4CCCC4)c3Cl)C2)c(C)s1
InChIInChI=1S/C23H31ClN2O3S2/c1-16-11-22(17(2)30-16)31(27,28)25(3)14-18-12-20(13-18)29-21-8-6-7-19(23(21)24)15-26-9-4-5-10-26/h6-8,11,18,20H,4-5,9-10,12-15H2,1-3H3
InChIKeyUJINUMGBBQJHRG-UHFFFAOYSA-N
MW483.10 g/mol
LogP5.09
Rot. Bonds8

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

N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide (PubChem CID 68620033) has the molecular formula C23H31ClN2O3S2 and a molecular weight of 483.10 g/mol. Its IUPAC name is N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide.

Molecular Properties

Compound NameN-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide
PubChem CID68620033
Molecular FormulaC23H31ClN2O3S2
Molecular Weight483.10 g/mol
Exact Mass482.15
IUPAC NameN-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide
SMILESCc1cc(S(=O)(=O)N(C)CC2CC(Oc3cccc(CN4CCCC4)c3Cl)C2)c(C)s1
InChIInChI=1S/C23H31ClN2O3S2/c1-16-11-22(17(2)30-16)31(27,28)25(3)14-18-12-20(13-18)29-21-8-6-7-19(23(21)24)15-26-9-4-5-10-26/h6-8,11,18,20H,4-5,9-10,12-15H2,1-3H3
InChIKeyUJINUMGBBQJHRG-UHFFFAOYSA-N
XLogP5.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.10
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide?
The IUPAC name of N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide (CID 68620033) is N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide.
What is the SMILES notation for N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide?
The canonical SMILES for N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide is Cc1cc(S(=O)(=O)N(C)CC2CC(Oc3cccc(CN4CCCC4)c3Cl)C2)c(C)s1.
What is the InChIKey of N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide?
The InChIKey is UJINUMGBBQJHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O3S2/c1-16-11-22(17(2)30-16)31(27,28)25(3)14-18-12-20(13-18)29-21-8-6-7-19(23(21)24)15-26-9-4-5-10-26/h6-8,11,18,20H,4-5,9-10,12-15H2,1-3H3.
What are the key properties of N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide?
N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide has a molecular weight of 483.10 g/mol, XLogP of 5.09, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-chloro-3-(pyrrolidin-1-ylmethyl)phenoxy]cyclobutyl]methyl]-N,2,5-trimethylthiophene-3-sulfonamide is sourced from PubChem (CID 68620033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).