N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

C33H37N3O4S — CID 18512283

IUPACN-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCC3CCNC3)c2)cc1
InChIInChI=1S/C33H37N3O4S/c1-25-32(35-41(2,37)38)12-7-13-33(25)36(22-26-8-4-3-5-9-26)23-27-14-16-29(17-15-27)40-31-11-6-10-30(20-31)39-24-28-18-19-34-21-28/h3-17,20,28,34-35H,18-19,21-24H2,1-2H3
InChIKeyHHQBQCBFISKBBI-UHFFFAOYSA-N
MW571.74 g/mol
LogP6.35
Rot. Bonds12

About N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 18512283) has the molecular formula C33H37N3O4S and a molecular weight of 571.74 g/mol. Its IUPAC name is N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID18512283
Molecular FormulaC33H37N3O4S
Molecular Weight571.74 g/mol
Exact Mass571.25
IUPAC NameN-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCC3CCNC3)c2)cc1
InChIInChI=1S/C33H37N3O4S/c1-25-32(35-41(2,37)38)12-7-13-33(25)36(22-26-8-4-3-5-9-26)23-27-14-16-29(17-15-27)40-31-11-6-10-30(20-31)39-24-28-18-19-34-21-28/h3-17,20,28,34-35H,18-19,21-24H2,1-2H3
InChIKeyHHQBQCBFISKBBI-UHFFFAOYSA-N
XLogP6.35
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.74
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (CID 18512283) is N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccccc1)Cc1ccc(Oc2cccc(OCC3CCNC3)c2)cc1.
What is the InChIKey of N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is HHQBQCBFISKBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O4S/c1-25-32(35-41(2,37)38)12-7-13-33(25)36(22-26-8-4-3-5-9-26)23-27-14-16-29(17-15-27)40-31-11-6-10-30(20-31)39-24-28-18-19-34-21-28/h3-17,20,28,34-35H,18-19,21-24H2,1-2H3.
What are the key properties of N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 571.74 g/mol, XLogP of 6.35, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl-[[4-[3-(pyrrolidin-3-ylmethoxy)phenoxy]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 18512283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).