4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane

C31H38N3O3S- — CID 19696591

IUPAC4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane
SMILESCOc1ccc(N(S(=O)[O-])C(C)(C)C)cc1CNC1CN2CCC1(C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C31H39N3O3S/c1-30(2,3)34(38(35)36)26-15-16-27(37-4)25(19-26)20-32-28-21-33-18-17-31(28,22-33)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19,28-29,32H,17-18,20-22H2,1-4H3,(H,35,36)/p-1
InChIKeySHVVSNNNLADFAG-UHFFFAOYSA-M
MW532.73 g/mol
LogP5.09
Rot. Bonds9

About 4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane

4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane (PubChem CID 19696591) has the molecular formula C31H38N3O3S- and a molecular weight of 532.73 g/mol. Its IUPAC name is 4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane
PubChem CID19696591
Molecular FormulaC31H38N3O3S-
Molecular Weight532.73 g/mol
Exact Mass532.26
IUPAC Name4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane
SMILESCOc1ccc(N(S(=O)[O-])C(C)(C)C)cc1CNC1CN2CCC1(C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C31H39N3O3S/c1-30(2,3)34(38(35)36)26-15-16-27(37-4)25(19-26)20-32-28-21-33-18-17-31(28,22-33)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19,28-29,32H,17-18,20-22H2,1-4H3,(H,35,36)/p-1
InChIKeySHVVSNNNLADFAG-UHFFFAOYSA-M
XLogP5.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.73
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane 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 4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane?
The IUPAC name of 4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane (CID 19696591) is 4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane?
The canonical SMILES for 4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane is COc1ccc(N(S(=O)[O-])C(C)(C)C)cc1CNC1CN2CCC1(C(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane?
The InChIKey is SHVVSNNNLADFAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H39N3O3S/c1-30(2,3)34(38(35)36)26-15-16-27(37-4)25(19-26)20-32-28-21-33-18-17-31(28,22-33)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,19,28-29,32H,17-18,20-22H2,1-4H3,(H,35,36)/p-1.
What are the key properties of 4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane?
4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane has a molecular weight of 532.73 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 19696591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).