N-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide

C13H22N2O3S — CID 55259376

IUPACN-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)CCC(C)C)cc1N
InChIInChI=1S/C13H22N2O3S/c1-10(2)6-7-19(16,17)15-9-11-4-5-13(18-3)12(14)8-11/h4-5,8,10,15H,6-7,9,14H2,1-3H3
InChIKeyKDUWXJCWOYGPED-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.74
Rot. Bonds7

About N-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide

N-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide (PubChem CID 55259376) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide
PubChem CID55259376
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide
SMILESCOc1ccc(CNS(=O)(=O)CCC(C)C)cc1N
InChIInChI=1S/C13H22N2O3S/c1-10(2)6-7-19(16,17)15-9-11-4-5-13(18-3)12(14)8-11/h4-5,8,10,15H,6-7,9,14H2,1-3H3
InChIKeyKDUWXJCWOYGPED-UHFFFAOYSA-N
XLogP1.74
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide 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-[(3-amino-4-methoxyphenyl)methyl]-2-methylpropane-2-sulfonamide
CID 63690066
2-methoxy-5-[(2-methoxyethylsulfamoylamino)methyl]aniline
CID 114814135
N-[(3,4-dimethoxyphenyl)methyl]-2-methoxyethanesulfonamide
CID 110300105
N-[(4-fluorophenyl)methyl]-3-methylbutane-1-sulfonamide
CID 51108789
2-methoxy-5-(methylaminomethyl)-N-(3-methylbutyl)benzenesulfonamide
CID 106059211
2-methoxy-5-[[methyl(3-methylbutyl)amino]methyl]aniline
CID 61425653
N-[(3,4-dimethoxyphenyl)methyl]butane-1-sulfonamide
CID 8891740
N-[(3-amino-4-methoxyphenyl)methyl]-2-methylpropanamide
CID 60972714
2-methoxy-5-[2-(methylamino)propyl]aniline
CID 82257468
N-[(4-cyanophenyl)methyl]-3-methylbutane-1-sulfonamide
CID 55261185
5-[(butylsulfonylamino)methyl]-2-methoxybenzenesulfonamide
CID 43246908
N-[(3,4-dimethoxyphenyl)methyl]propane-2-sulfonamide
CID 47371248

Frequently Asked Questions

What is the IUPAC name of N-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide?
The IUPAC name of N-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide (CID 55259376) is N-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide.
What is the SMILES notation for N-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide?
The canonical SMILES for N-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide is COc1ccc(CNS(=O)(=O)CCC(C)C)cc1N.
What is the InChIKey of N-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide?
The InChIKey is KDUWXJCWOYGPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-10(2)6-7-19(16,17)15-9-11-4-5-13(18-3)12(14)8-11/h4-5,8,10,15H,6-7,9,14H2,1-3H3.
What are the key properties of N-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide?
N-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-amino-4-methoxyphenyl)methyl]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 55259376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).