N-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide

C20H28N2O3S — CID 170985002

IUPACN-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide
SMILESCOc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(N)cc1C(C)(C)C
InChIInChI=1S/C20H28N2O3S/c1-20(2,3)18-13-16(21)12-15(19(18)25-4)9-6-14-7-10-17(11-8-14)22-26(5,23)24/h7-8,10-13,22H,6,9,21H2,1-5H3
InChIKeyKADXKKJQDHGMMQ-UHFFFAOYSA-N
MW376.52 g/mol
LogP3.73
Rot. Bonds6

About N-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide

N-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide (PubChem CID 170985002) has the molecular formula C20H28N2O3S and a molecular weight of 376.52 g/mol. Its IUPAC name is N-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide
PubChem CID170985002
Molecular FormulaC20H28N2O3S
Molecular Weight376.52 g/mol
Exact Mass376.18
IUPAC NameN-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide
SMILESCOc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(N)cc1C(C)(C)C
InChIInChI=1S/C20H28N2O3S/c1-20(2,3)18-13-16(21)12-15(19(18)25-4)9-6-14-7-10-17(11-8-14)22-26(5,23)24/h7-8,10-13,22H,6,9,21H2,1-5H3
InChIKeyKADXKKJQDHGMMQ-UHFFFAOYSA-N
XLogP3.73
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide 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

N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
CID 46840759
N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1,6-dihydropyrimidin-3-yl)phenyl]ethyl]phenyl]methanesulfonamide
CID 67280370
N-[4-[2-[4-(tert-butylsulfonylmethyl)phenyl]ethyl]phenyl]methanesulfonamide
CID 159770469
N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]ethyl]-2-methylphenyl]methanesulfonamide
CID 67070117
N-[4-[(E)-2-(5-bromo-3-tert-butyl-2-methoxyphenyl)ethenyl]-3-(methoxymethyl)phenyl]methanesulfonamide
CID 67286866
N-[4-(3-hydroxy-3-methylbutyl)phenyl]methanesulfonamide
CID 70523861
3-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyridin-3-yl)phenyl]-2-[4-(methanesulfonamido)phenyl]propanamide
CID 67070103
N-[4-[4-(methanesulfonamido)phenyl]-2-methylbutan-2-yl]formamide
CID 88730159
N-[4-[2-[3-tert-butyl-2-methoxy-5-(2-oxo-1H-pyrazin-3-yl)phenyl]ethyl]phenyl]acetamide
CID 46840760
N-[4-(aminomethyl)phenyl]methanesulfonamide;ethane
CID 142116771
N-[4-(3-hydroxypropyl)phenyl]methanesulfonamide
CID 67712691
N-[4-[(E)-2-[3-tert-butyl-2-methoxy-5-(2-methoxy-4-oxo-3H-pyridin-5-yl)phenyl]ethenyl]phenyl]methanesulfonamide
CID 160904517

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide (CID 170985002) is N-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide is COc1c(CCc2ccc(NS(C)(=O)=O)cc2)cc(N)cc1C(C)(C)C.
What is the InChIKey of N-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide?
The InChIKey is KADXKKJQDHGMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O3S/c1-20(2,3)18-13-16(21)12-15(19(18)25-4)9-6-14-7-10-17(11-8-14)22-26(5,23)24/h7-8,10-13,22H,6,9,21H2,1-5H3.
What are the key properties of N-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide?
N-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide has a molecular weight of 376.52 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(5-amino-3-tert-butyl-2-methoxyphenyl)ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 170985002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).