5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide

C13H20BrN3O3S — CID 114625895

IUPAC5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)NCC1CN(C)CCO1
InChIInChI=1S/C13H20BrN3O3S/c1-9-5-11(14)12(15)6-13(9)21(18,19)16-7-10-8-17(2)3-4-20-10/h5-6,10,16H,3-4,7-8,15H2,1-2H3
InChIKeyVDJWMGSXECSVTO-UHFFFAOYSA-N
MW378.29 g/mol
LogP0.95
Rot. Bonds4

About 5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide

5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide (PubChem CID 114625895) has the molecular formula C13H20BrN3O3S and a molecular weight of 378.29 g/mol. Its IUPAC name is 5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
PubChem CID114625895
Molecular FormulaC13H20BrN3O3S
Molecular Weight378.29 g/mol
Exact Mass377.04
IUPAC Name5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)NCC1CN(C)CCO1
InChIInChI=1S/C13H20BrN3O3S/c1-9-5-11(14)12(15)6-13(9)21(18,19)16-7-10-8-17(2)3-4-20-10/h5-6,10,16H,3-4,7-8,15H2,1-2H3
InChIKeyVDJWMGSXECSVTO-UHFFFAOYSA-N
XLogP0.95
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-fluoro-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
CID 79902082
5-amino-4-fluoro-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide
CID 80162659
2-Bromo-4-fluoro-5-(3-methoxy-4-methylpiperidin-1-yl)sulfonylaniline
CID 102955233
2-bromo-5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-fluoroaniline
CID 104957685
5-amino-4-bromo-2-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 105641758
5-amino-4-bromo-N-(3,3-difluoro-2-hydroxypropyl)-2-methylbenzenesulfonamide
CID 105641958
5-amino-4-bromo-N-[2-(2,2-difluoroethoxy)ethyl]-2-methylbenzenesulfonamide
CID 105905466
5-amino-4-bromo-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
CID 107478024
5-amino-4-bromo-2-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 114625283
5-amino-4-bromo-N-(2-hydroxyethyl)-2-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 114625346
5-amino-4-bromo-2-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzenesulfonamide
CID 114625718
2-Bromo-5-(2,6-dimethylmorpholin-4-yl)sulfonyl-4-fluoroaniline
CID 116529287

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide (CID 114625895) is 5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide is Cc1cc(Br)c(N)cc1S(=O)(=O)NCC1CN(C)CCO1.
What is the InChIKey of 5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide?
The InChIKey is VDJWMGSXECSVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O3S/c1-9-5-11(14)12(15)6-13(9)21(18,19)16-7-10-8-17(2)3-4-20-10/h5-6,10,16H,3-4,7-8,15H2,1-2H3.
What are the key properties of 5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide?
5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide has a molecular weight of 378.29 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-2-methyl-N-[(4-methylmorpholin-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 114625895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).