5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide

C14H24BrN3O2S — CID 106055720

IUPAC5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
SMILESCc1cc(CN)cc(S(=O)(=O)NCCN(C)C(C)C)c1Br
InChIInChI=1S/C14H24BrN3O2S/c1-10(2)18(4)6-5-17-21(19,20)13-8-12(9-16)7-11(3)14(13)15/h7-8,10,17H,5-6,9,16H2,1-4H3
InChIKeyHVVMGUVSZJYLRG-UHFFFAOYSA-N
MW378.34 g/mol
LogP1.83
Rot. Bonds7

About 5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide

5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide (PubChem CID 106055720) has the molecular formula C14H24BrN3O2S and a molecular weight of 378.34 g/mol. Its IUPAC name is 5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
PubChem CID106055720
Molecular FormulaC14H24BrN3O2S
Molecular Weight378.34 g/mol
Exact Mass377.08
IUPAC Name5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
SMILESCc1cc(CN)cc(S(=O)(=O)NCCN(C)C(C)C)c1Br
InChIInChI=1S/C14H24BrN3O2S/c1-10(2)18(4)6-5-17-21(19,20)13-8-12(9-16)7-11(3)14(13)15/h7-8,10,17H,5-6,9,16H2,1-4H3
InChIKeyHVVMGUVSZJYLRG-UHFFFAOYSA-N
XLogP1.83
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055573
5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433714
4-(aminomethyl)-2-methoxy-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055671
5-(aminomethyl)-2-bromo-N-(3-ethylpentan-2-yl)-3-methylbenzenesulfonamide
CID 106063379
5-(aminomethyl)-2-bromo-N,3-dimethyl-N-(3-methylbutyl)benzenesulfonamide
CID 114364538
5-(aminomethyl)-2-bromo-N-(1-methoxy-2-methylpropan-2-yl)-3-methylbenzenesulfonamide
CID 106080773
5-(aminomethyl)-2-bromo-N-(1-cyclopentylethyl)-3-methylbenzenesulfonamide
CID 106066144
5-(aminomethyl)-2-bromo-N-(furan-3-ylmethyl)-3-methylbenzenesulfonamide
CID 114365803
4-(aminomethyl)-2-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]benzenesulfonamide
CID 106094270
5-(aminomethyl)-2-bromo-3-methyl-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 114364644
5-(aminomethyl)-3-bromo-2-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 106059205
5-(aminomethyl)-2-bromo-N-ethyl-3-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 114364129

Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide (CID 106055720) is 5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide is Cc1cc(CN)cc(S(=O)(=O)NCCN(C)C(C)C)c1Br.
What is the InChIKey of 5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is HVVMGUVSZJYLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN3O2S/c1-10(2)18(4)6-5-17-21(19,20)13-8-12(9-16)7-11(3)14(13)15/h7-8,10,17H,5-6,9,16H2,1-4H3.
What are the key properties of 5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide?
5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 378.34 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-2-bromo-3-methyl-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 106055720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).