4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide

C12H20BrN3O2S — CID 107975735

IUPAC4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(CN)cc1Br
InChIInChI=1S/C12H20BrN3O2S/c1-16(2)7-3-6-15-19(17,18)12-5-4-10(9-14)8-11(12)13/h4-5,8,15H,3,6-7,9,14H2,1-2H3
InChIKeySWASFKWLBZKBBA-UHFFFAOYSA-N
MW350.28 g/mol
LogP1.14
Rot. Bonds7

About 4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide

4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide (PubChem CID 107975735) has the molecular formula C12H20BrN3O2S and a molecular weight of 350.28 g/mol. Its IUPAC name is 4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
PubChem CID107975735
Molecular FormulaC12H20BrN3O2S
Molecular Weight350.28 g/mol
Exact Mass349.05
IUPAC Name4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1ccc(CN)cc1Br
InChIInChI=1S/C12H20BrN3O2S/c1-16(2)7-3-6-15-19(17,18)12-5-4-10(9-14)8-11(12)13/h4-5,8,15H,3,6-7,9,14H2,1-2H3
InChIKeySWASFKWLBZKBBA-UHFFFAOYSA-N
XLogP1.14
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-2-bromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055573
4-(aminomethyl)-2-bromo-N-[2-[butan-2-yl(methyl)amino]ethyl]benzenesulfonamide
CID 106094270
4-(aminomethyl)-N-[2-[ethyl(methyl)amino]ethyl]-2-methylbenzenesulfonamide
CID 106996912
4-(aminomethyl)-2-bromo-N-[[1-(dimethylamino)cyclobutyl]methyl]benzenesulfonamide
CID 106087070
2-amino-5-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 54888653
4-(aminomethyl)-2-methoxy-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055671
5-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
CID 8513346
3-bromo-N-[3-(dimethylamino)propyl]-2-methylbenzenesulfonamide
CID 134282662
4-(aminomethyl)-2-bromo-N-[2-(5-chlorothiophen-2-yl)ethyl]benzenesulfonamide
CID 106095152
4-(aminomethyl)-2-bromo-N-[2-(2,2-difluoroethoxy)ethyl]benzenesulfonamide
CID 106091823
5-(aminomethyl)-2-bromo-N-[4-(dimethylamino)butyl]thiophene-3-sulfonamide
CID 106051850
4-(aminomethyl)-2-bromo-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]benzenesulfonamide
CID 106093481

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide (CID 107975735) is 4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide is CN(C)CCCNS(=O)(=O)c1ccc(CN)cc1Br.
What is the InChIKey of 4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide?
The InChIKey is SWASFKWLBZKBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O2S/c1-16(2)7-3-6-15-19(17,18)12-5-4-10(9-14)8-11(12)13/h4-5,8,15H,3,6-7,9,14H2,1-2H3.
What are the key properties of 4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide?
4-(aminomethyl)-2-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide has a molecular weight of 350.28 g/mol, XLogP of 1.14, 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-[3-(dimethylamino)propyl]benzenesulfonamide is sourced from PubChem (CID 107975735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).