4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide

C13H22BrN3O2S — CID 106055573

IUPAC4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
SMILESCC(C)N(C)CCNS(=O)(=O)c1ccc(CN)cc1Br
InChIInChI=1S/C13H22BrN3O2S/c1-10(2)17(3)7-6-16-20(18,19)13-5-4-11(9-15)8-12(13)14/h4-5,8,10,16H,6-7,9,15H2,1-3H3
InChIKeyPKGNYRXGUDNHII-UHFFFAOYSA-N
MW364.31 g/mol
LogP1.53
Rot. Bonds7

About 4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide

4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide (PubChem CID 106055573) has the molecular formula C13H22BrN3O2S and a molecular weight of 364.31 g/mol. Its IUPAC name is 4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
PubChem CID106055573
Molecular FormulaC13H22BrN3O2S
Molecular Weight364.31 g/mol
Exact Mass363.06
IUPAC Name4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
SMILESCC(C)N(C)CCNS(=O)(=O)c1ccc(CN)cc1Br
InChIInChI=1S/C13H22BrN3O2S/c1-10(2)17(3)7-6-16-20(18,19)13-5-4-11(9-15)8-12(13)14/h4-5,8,10,16H,6-7,9,15H2,1-3H3
InChIKeyPKGNYRXGUDNHII-UHFFFAOYSA-N
XLogP1.53
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-2-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]benzenesulfonamide
CID 106094270
4-(aminomethyl)-2-methoxy-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055671
4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 107975735
5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055720
4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide
CID 106091823
4-(aminomethyl)-N-[2-[ethyl(methyl)amino]ethyl]-2-methylbenzenesulfonamide
CID 106996912
4-(aminomethyl)-2-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]benzenesulfonamide
CID 106087070
5-(aminomethyl)-2-bromo-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077537
4-(aminomethyl)-2-bromo-N-(1-cyclopropylethyl)benzenesulfonamide
CID 114134360
4-(aminomethyl)-2-bromo-N-(1-phenylethyl)benzenesulfonamide
CID 106035478
4-(aminomethyl)-2-bromo-N-[2-(5-chlorothiophen-2-yl)ethyl]benzenesulfonamide
CID 106095152
2-chloro-5-(methylaminomethyl)-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055614

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide (CID 106055573) is 4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide is CC(C)N(C)CCNS(=O)(=O)c1ccc(CN)cc1Br.
What is the InChIKey of 4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is PKGNYRXGUDNHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2S/c1-10(2)17(3)7-6-16-20(18,19)13-5-4-11(9-15)8-12(13)14/h4-5,8,10,16H,6-7,9,15H2,1-3H3.
What are the key properties of 4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 364.31 g/mol, XLogP of 1.53, 7 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-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 106055573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).