4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide

C13H19BrN2O2S2 — CID 106090585

IUPAC4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
SMILESCSC1(CNS(=O)(=O)c2ccc(CN)cc2Br)CCC1
InChIInChI=1S/C13H19BrN2O2S2/c1-19-13(5-2-6-13)9-16-20(17,18)12-4-3-10(8-15)7-11(12)14/h3-4,7,16H,2,5-6,8-9,15H2,1H3
InChIKeyVAGHFAIGKWXTIB-UHFFFAOYSA-N
MW379.35 g/mol
LogP2.47
Rot. Bonds6

About 4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide

4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide (PubChem CID 106090585) has the molecular formula C13H19BrN2O2S2 and a molecular weight of 379.35 g/mol. Its IUPAC name is 4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
PubChem CID106090585
Molecular FormulaC13H19BrN2O2S2
Molecular Weight379.35 g/mol
Exact Mass378.01
IUPAC Name4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
SMILESCSC1(CNS(=O)(=O)c2ccc(CN)cc2Br)CCC1
InChIInChI=1S/C13H19BrN2O2S2/c1-19-13(5-2-6-13)9-16-20(17,18)12-4-3-10(8-15)7-11(12)14/h3-4,7,16H,2,5-6,8-9,15H2,1H3
InChIKeyVAGHFAIGKWXTIB-UHFFFAOYSA-N
XLogP2.47
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-2-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]benzenesulfonamide
CID 106087070
5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclopentyl)methyl]furan-3-sulfonamide
CID 106090522
5-(aminomethyl)-2,4-dimethyl-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106090652
5-(aminomethyl)-3-fluoro-2-methyl-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106090613
5-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclohexyl)methyl]thiophene-3-sulfonamide
CID 106092428
4-(aminomethyl)-N-[(1-methylsulfanylcyclopentyl)methyl]thiophene-2-sulfonamide
CID 106090565
2-methyl-5-(methylaminomethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106090607
4-(aminomethyl)-2-bromo-N-(2-methylsulfanylcyclopentyl)benzenesulfonamide
CID 106091659
4-(aminomethyl)-2-bromo-N-[(3-methylcyclohexyl)methyl]benzenesulfonamide
CID 106090828
4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 107975735
4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055573
3-bromo-4-methoxy-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 107270998

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide (CID 106090585) is 4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide is CSC1(CNS(=O)(=O)c2ccc(CN)cc2Br)CCC1.
What is the InChIKey of 4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide?
The InChIKey is VAGHFAIGKWXTIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S2/c1-19-13(5-2-6-13)9-16-20(17,18)12-4-3-10(8-15)7-11(12)14/h3-4,7,16H,2,5-6,8-9,15H2,1H3.
What are the key properties of 4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide?
4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide has a molecular weight of 379.35 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-bromo-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide is sourced from PubChem (CID 106090585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).