3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide

C13H23N3O3S — CID 107441785

IUPAC3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1NCC(CN)C(C)C
InChIInChI=1S/C13H23N3O3S/c1-9(2)10(7-14)8-16-12-6-11(20(15,17)18)4-5-13(12)19-3/h4-6,9-10,16H,7-8,14H2,1-3H3,(H2,15,17,18)
InChIKeyBUOVEZNIGSBDHY-UHFFFAOYSA-N
MW301.41 g/mol
LogP0.99
Rot. Bonds7

About 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide

3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide (PubChem CID 107441785) has the molecular formula C13H23N3O3S and a molecular weight of 301.41 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide
PubChem CID107441785
Molecular FormulaC13H23N3O3S
Molecular Weight301.41 g/mol
Exact Mass301.15
IUPAC Name3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(N)(=O)=O)cc1NCC(CN)C(C)C
InChIInChI=1S/C13H23N3O3S/c1-9(2)10(7-14)8-16-12-6-11(20(15,17)18)4-5-13(12)19-3/h4-6,9-10,16H,7-8,14H2,1-3H3,(H2,15,17,18)
InChIKeyBUOVEZNIGSBDHY-UHFFFAOYSA-N
XLogP0.99
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N'-(2,4-dimethoxy-3-methylphenyl)-2-propan-2-ylpropane-1,3-diamine
CID 115252337
N-(2-methoxy-5-sulfamoylphenyl)-2-(propan-2-ylamino)acetamide
CID 60842548
3-(aminomethyl)-N-(2-methoxy-5-sulfamoylphenyl)pentanamide
CID 81070768
N-(2-methoxy-5-sulfamoylphenyl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119697481
N-(2-methoxy-5-sulfamoylphenyl)-3-methylpentanamide
CID 114876342
3-(2-aminopropyl)-4-methoxybenzenesulfonamide
CID 67643235
3-(tert-butylsulfamoylamino)-4-methoxybenzenesulfonamide
CID 114812448
3-[(5-bromofuran-2-yl)methylamino]-4-methoxybenzenesulfonamide
CID 43743930
2-(2-aminoethoxy)-N-(2-methoxy-5-sulfamoylphenyl)acetamide
CID 79473829
3-[(4,5-dibromothiophen-2-yl)methylamino]-4-methoxybenzenesulfonamide
CID 102833850
3-(cyclopropylamino)-4-methoxybenzenesulfonamide
CID 103439129
3-[(3,5-dimethyl-1H-pyrazol-4-yl)methylamino]-4-methoxybenzenesulfonamide
CID 43743967

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide (CID 107441785) is 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide is COc1ccc(S(N)(=O)=O)cc1NCC(CN)C(C)C.
What is the InChIKey of 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide?
The InChIKey is BUOVEZNIGSBDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3S/c1-9(2)10(7-14)8-16-12-6-11(20(15,17)18)4-5-13(12)19-3/h4-6,9-10,16H,7-8,14H2,1-3H3,(H2,15,17,18).
What are the key properties of 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide?
3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide has a molecular weight of 301.41 g/mol, XLogP of 0.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 107441785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).