N-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide

C34H43N3O3S — CID 70198367

IUPACN-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide
SMILESCOc1ccc(N(C)S(C)(=O)=O)cc1CNC1C2CC3CCCCC(C2)N3C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H43N3O3S/c1-36(41(3,38)39)28-18-19-31(40-2)27(22-28)23-35-33-26-20-29-16-10-11-17-30(21-26)37(29)34(33)32(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-9,12-15,18-19,22,26,29-30,32-35H,10-11,16-17,20-21,23H2,1-3H3
InChIKeyQHLFWPDBHFBHGP-UHFFFAOYSA-N
MW573.80 g/mol
LogP5.79
Rot. Bonds9

About N-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide

N-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide (PubChem CID 70198367) has the molecular formula C34H43N3O3S and a molecular weight of 573.80 g/mol. Its IUPAC name is N-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide
PubChem CID70198367
Molecular FormulaC34H43N3O3S
Molecular Weight573.80 g/mol
Exact Mass573.30
IUPAC NameN-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide
SMILESCOc1ccc(N(C)S(C)(=O)=O)cc1CNC1C2CC3CCCCC(C2)N3C1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H43N3O3S/c1-36(41(3,38)39)28-18-19-31(40-2)27(22-28)23-35-33-26-20-29-16-10-11-17-30(21-26)37(29)34(33)32(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-9,12-15,18-19,22,26,29-30,32-35H,10-11,16-17,20-21,23H2,1-3H3
InChIKeyQHLFWPDBHFBHGP-UHFFFAOYSA-N
XLogP5.79
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.80
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

(3R,6R)-8-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[4.3.1.03,7]decan-9-amine
CID 67836114
(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-[[(7-benzhydryl-1-azabicyclo[3.2.2]nonan-6-yl)amino]methyl]-4-(trifluoromethoxy)phenyl]-N-methylmethanesulfonamide
CID 19696698
(3S,7R,9S,10S)-9-benzhydryl-N-[(2-methoxyphenyl)methyl]-5-oxa-8-azatricyclo[5.3.1.03,8]undecan-10-amine
CID 10049637
9-benzhydryl-8-[[5-[tert-butyl(sulfinato)amino]-2-methoxyphenyl]methylamino]-1-azabicyclo[5.2.1]decane
CID 19696727
6-benzhydryl-N-[(2-methoxyphenyl)methyl]-7-azatricyclo[5.4.0.03,8]undecan-5-amine
CID 67835696
N-[4-methoxy-3-[[[(2S,3S)-2-phenylpiperidin-3-yl]amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride
CID 22882826
N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-N-methylmethanesulfonamide;hydrochloride
CID 19696613
(3R)-2-benzhydryl-N-[(2-methoxy-5-propan-2-ylphenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 59045714
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 19811792
(6S)-6-benzhydryl-5-[(2,5-dimethoxyphenyl)methylamino]-1-azabicyclo[2.2.2]octane-2-carboxylic acid
CID 67653274
2-benzhydryl-N-[(2-methoxy-5-nitrophenyl)methyl]-1-azabicyclo[2.2.1]heptan-3-amine
CID 57008007

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide (CID 70198367) is N-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide is COc1ccc(N(C)S(C)(=O)=O)cc1CNC1C2CC3CCCCC(C2)N3C1C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide?
The InChIKey is QHLFWPDBHFBHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O3S/c1-36(41(3,38)39)28-18-19-31(40-2)27(22-28)23-35-33-26-20-29-16-10-11-17-30(21-26)37(29)34(33)32(24-12-6-4-7-13-24)25-14-8-5-9-15-25/h4-9,12-15,18-19,22,26,29-30,32-35H,10-11,16-17,20-21,23H2,1-3H3.
What are the key properties of N-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide?
N-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide has a molecular weight of 573.80 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(10-benzhydryl-9-azatricyclo[6.3.1.03,9]dodecan-11-yl)amino]methyl]-4-methoxyphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 70198367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).