N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide

C33H43N3O3S — CID 70197701

IUPACN-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide
SMILESCOc1ccc(N(C(C)C)S(=O)(=O)C(C)C)cc1CNC1CN2CCC1(C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C33H43N3O3S/c1-24(2)36(40(37,38)25(3)4)29-16-17-30(39-5)28(20-29)21-34-31-22-35-19-18-33(31,23-35)32(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-17,20,24-25,31-32,34H,18-19,21-23H2,1-5H3
InChIKeyXTUJTBPUPPXZED-UHFFFAOYSA-N
MW561.79 g/mol
LogP5.64
Rot. Bonds11

About N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide

N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide (PubChem CID 70197701) has the molecular formula C33H43N3O3S and a molecular weight of 561.79 g/mol. Its IUPAC name is N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide
PubChem CID70197701
Molecular FormulaC33H43N3O3S
Molecular Weight561.79 g/mol
Exact Mass561.30
IUPAC NameN-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide
SMILESCOc1ccc(N(C(C)C)S(=O)(=O)C(C)C)cc1CNC1CN2CCC1(C(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C33H43N3O3S/c1-24(2)36(40(37,38)25(3)4)29-16-17-30(39-5)28(20-29)21-34-31-22-35-19-18-33(31,23-35)32(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-17,20,24-25,31-32,34H,18-19,21-23H2,1-5H3
InChIKeyXTUJTBPUPPXZED-UHFFFAOYSA-N
XLogP5.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.79
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-benzhydryl-3-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[2.2.1]heptane
CID 19696591
N-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide
CID 67667262
N-[4-methoxy-3-[[(2-phenylpiperidin-1-yl)amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride
CID 67667325
N-[4-methoxy-3-[[[(2R,3R)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-propan-2-ylmethanesulfonamide;dihydrochloride
CID 70195613
(3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-[methyl(methylsulfonyl)amino]phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 57035720
N-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide
CID 70198367
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57008007
9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane
CID 19696727
N-[(2-methoxy-5-methylphenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 61223569
(3R,4S,5S,6S)-6-benzhydryl-5-[[2-methoxy-5-(sulfamoylmethyl)phenyl]methylamino]-1-azabicyclo[2.2.2]octane-3-carboxylic acid
CID 57200918
2-benzhydryl-N-[(5-ethyl-2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 10160487
6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
CID 70116551

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide?
The IUPAC name of N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide (CID 70197701) is N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide.
What is the SMILES notation for N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide?
The canonical SMILES for N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide is COc1ccc(N(C(C)C)S(=O)(=O)C(C)C)cc1CNC1CN2CCC1(C(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide?
The InChIKey is XTUJTBPUPPXZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O3S/c1-24(2)36(40(37,38)25(3)4)29-16-17-30(39-5)28(20-29)21-34-31-22-35-19-18-33(31,23-35)32(26-12-8-6-9-13-26)27-14-10-7-11-15-27/h6-17,20,24-25,31-32,34H,18-19,21-23H2,1-5H3.
What are the key properties of N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide?
N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide has a molecular weight of 561.79 g/mol, XLogP of 5.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(4-benzhydryl-1-azabicyclo[2.2.1]heptan-3-yl)amino]methyl]-4-methoxyphenyl]-N-propan-2-ylpropane-2-sulfonamide is sourced from PubChem (CID 70197701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).