N-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide

C30H36N2O6S — CID 70691701

IUPACN-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)COc2ccc3c(ccn3Cc3ccccc3)c2)cc1OC
InChIInChI=1S/C30H36N2O6S/c1-22(2)18-32(39(34,35)27-11-13-29(36-3)30(17-27)37-4)20-25(33)21-38-26-10-12-28-24(16-26)14-15-31(28)19-23-8-6-5-7-9-23/h5-17,22,25,33H,18-21H2,1-4H3/t25-/m1/s1
InChIKeyVMWIHPKRBGMNQC-RUZDIDTESA-N
MW552.69 g/mol
LogP4.79
Rot. Bonds13

About N-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide

N-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 70691701) has the molecular formula C30H36N2O6S and a molecular weight of 552.69 g/mol. Its IUPAC name is N-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide
PubChem CID70691701
Molecular FormulaC30H36N2O6S
Molecular Weight552.69 g/mol
Exact Mass552.23
IUPAC NameN-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)COc2ccc3c(ccn3Cc3ccccc3)c2)cc1OC
InChIInChI=1S/C30H36N2O6S/c1-22(2)18-32(39(34,35)27-11-13-29(36-3)30(17-27)37-4)20-25(33)21-38-26-10-12-28-24(16-26)14-15-31(28)19-23-8-6-5-7-9-23/h5-17,22,25,33H,18-21H2,1-4H3/t25-/m1/s1
InChIKeyVMWIHPKRBGMNQC-RUZDIDTESA-N
XLogP4.79
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.69
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of N-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide (CID 70691701) is N-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for N-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)COc2ccc3c(ccn3Cc3ccccc3)c2)cc1OC.
What is the InChIKey of N-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is VMWIHPKRBGMNQC-RUZDIDTESA-N. The full InChI is InChI=1S/C30H36N2O6S/c1-22(2)18-32(39(34,35)27-11-13-29(36-3)30(17-27)37-4)20-25(33)21-38-26-10-12-28-24(16-26)14-15-31(28)19-23-8-6-5-7-9-23/h5-17,22,25,33H,18-21H2,1-4H3/t25-/m1/s1.
What are the key properties of N-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide?
N-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 552.69 g/mol, XLogP of 4.79, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(1-benzylindol-5-yl)oxy-2-hydroxypropyl]-3,4-dimethoxy-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 70691701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).