N-[3-[benzyl-[[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

C35H35N3O4S2 — CID 10232879

IUPACN-[3-[benzyl-[[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1ncsc1CCOc1cccc(C(=O)c2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)c1
InChIInChI=1S/C35H35N3O4S2/c1-25-32(37-44(3,40)41)13-8-14-33(25)38(22-27-9-5-4-6-10-27)23-28-15-17-29(18-16-28)35(39)30-11-7-12-31(21-30)42-20-19-34-26(2)36-24-43-34/h4-18,21,24,37H,19-20,22-23H2,1-3H3
InChIKeyJQTNFJQNLKSRNZ-UHFFFAOYSA-N
MW625.82 g/mol
LogP7.19
Rot. Bonds13

About N-[3-[benzyl-[[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide

N-[3-[benzyl-[[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 10232879) has the molecular formula C35H35N3O4S2 and a molecular weight of 625.82 g/mol. Its IUPAC name is N-[3-[benzyl-[[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[benzyl-[[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID10232879
Molecular FormulaC35H35N3O4S2
Molecular Weight625.82 g/mol
Exact Mass625.21
IUPAC NameN-[3-[benzyl-[[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide
SMILESCc1ncsc1CCOc1cccc(C(=O)c2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)c1
InChIInChI=1S/C35H35N3O4S2/c1-25-32(37-44(3,40)41)13-8-14-33(25)38(22-27-9-5-4-6-10-27)23-28-15-17-29(18-16-28)35(39)30-11-7-12-31(21-30)42-20-19-34-26(2)36-24-43-34/h4-18,21,24,37H,19-20,22-23H2,1-3H3
InChIKeyJQTNFJQNLKSRNZ-UHFFFAOYSA-N
XLogP7.19
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.82
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl-[[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[benzyl-[[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide (CID 10232879) is N-[3-[benzyl-[[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[benzyl-[[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[benzyl-[[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is Cc1ncsc1CCOc1cccc(C(=O)c2ccc(CN(Cc3ccccc3)c3cccc(NS(C)(=O)=O)c3C)cc2)c1.
What is the InChIKey of N-[3-[benzyl-[[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is JQTNFJQNLKSRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N3O4S2/c1-25-32(37-44(3,40)41)13-8-14-33(25)38(22-27-9-5-4-6-10-27)23-28-15-17-29(18-16-28)35(39)30-11-7-12-31(21-30)42-20-19-34-26(2)36-24-43-34/h4-18,21,24,37H,19-20,22-23H2,1-3H3.
What are the key properties of N-[3-[benzyl-[[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[benzyl-[[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 625.82 g/mol, XLogP of 7.19, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl-[[4-[3-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]benzoyl]phenyl]methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 10232879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).