N-[3-[[4-[3-(hydroxymethyl)-5-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl-[(3-isocyanophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide

C35H37N3O6S — CID 88869296

IUPACN-[3-[[4-[3-(hydroxymethyl)-5-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl-[(3-isocyanophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILES[C-]#[N+]c1cccc(CN(Cc2ccc(Oc3cc(CO)cc(OCC4CCOC4)c3)cc2)c2cccc(NS(C)(=O)=O)c2C)c1
InChIInChI=1S/C35H37N3O6S/c1-25-34(37-45(3,40)41)8-5-9-35(25)38(21-27-6-4-7-30(16-27)36-2)20-26-10-12-31(13-11-26)44-33-18-29(22-39)17-32(19-33)43-24-28-14-15-42-23-28/h4-13,16-19,28,37,39H,14-15,20-24H2,1,3H3
InChIKeyMITJENXGCSIAKH-UHFFFAOYSA-N
MW627.76 g/mol
LogP6.82
Rot. Bonds13

About N-[3-[[4-[3-(hydroxymethyl)-5-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl-[(3-isocyanophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide

N-[3-[[4-[3-(hydroxymethyl)-5-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl-[(3-isocyanophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 88869296) has the molecular formula C35H37N3O6S and a molecular weight of 627.76 g/mol. Its IUPAC name is N-[3-[[4-[3-(hydroxymethyl)-5-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl-[(3-isocyanophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[4-[3-(hydroxymethyl)-5-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl-[(3-isocyanophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
PubChem CID88869296
Molecular FormulaC35H37N3O6S
Molecular Weight627.76 g/mol
Exact Mass627.24
IUPAC NameN-[3-[[4-[3-(hydroxymethyl)-5-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl-[(3-isocyanophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide
SMILES[C-]#[N+]c1cccc(CN(Cc2ccc(Oc3cc(CO)cc(OCC4CCOC4)c3)cc2)c2cccc(NS(C)(=O)=O)c2C)c1
InChIInChI=1S/C35H37N3O6S/c1-25-34(37-45(3,40)41)8-5-9-35(25)38(21-27-6-4-7-30(16-27)36-2)20-26-10-12-31(13-11-26)44-33-18-29(22-39)17-32(19-33)43-24-28-14-15-42-23-28/h4-13,16-19,28,37,39H,14-15,20-24H2,1,3H3
InChIKeyMITJENXGCSIAKH-UHFFFAOYSA-N
XLogP6.82
TPSA101.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.76
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[3-(hydroxymethyl)-5-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl-[(3-isocyanophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[3-[[4-[3-(hydroxymethyl)-5-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl-[(3-isocyanophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide (CID 88869296) is N-[3-[[4-[3-(hydroxymethyl)-5-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl-[(3-isocyanophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[4-[3-(hydroxymethyl)-5-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl-[(3-isocyanophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[3-[[4-[3-(hydroxymethyl)-5-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl-[(3-isocyanophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is [C-]#[N+]c1cccc(CN(Cc2ccc(Oc3cc(CO)cc(OCC4CCOC4)c3)cc2)c2cccc(NS(C)(=O)=O)c2C)c1.
What is the InChIKey of N-[3-[[4-[3-(hydroxymethyl)-5-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl-[(3-isocyanophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
The InChIKey is MITJENXGCSIAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N3O6S/c1-25-34(37-45(3,40)41)8-5-9-35(25)38(21-27-6-4-7-30(16-27)36-2)20-26-10-12-31(13-11-26)44-33-18-29(22-39)17-32(19-33)43-24-28-14-15-42-23-28/h4-13,16-19,28,37,39H,14-15,20-24H2,1,3H3.
What are the key properties of N-[3-[[4-[3-(hydroxymethyl)-5-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl-[(3-isocyanophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide?
N-[3-[[4-[3-(hydroxymethyl)-5-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl-[(3-isocyanophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 627.76 g/mol, XLogP of 6.82, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[3-(hydroxymethyl)-5-(oxolan-3-ylmethoxy)phenoxy]phenyl]methyl-[(3-isocyanophenyl)methyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 88869296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).