5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide

C12H15BrN2O2S — CID 114626005

IUPAC5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC)S(=O)(=O)c1cc(N)c(Br)cc1C
InChIInChI=1S/C12H15BrN2O2S/c1-4-6-15(5-2)18(16,17)12-8-11(14)10(13)7-9(12)3/h1,7-8H,5-6,14H2,2-3H3
InChIKeyNUHCAVDHFMRPKU-UHFFFAOYSA-N
MW331.24 g/mol
LogP1.98
Rot. Bonds4

About 5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide

5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide (PubChem CID 114626005) has the molecular formula C12H15BrN2O2S and a molecular weight of 331.24 g/mol. Its IUPAC name is 5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide
PubChem CID114626005
Molecular FormulaC12H15BrN2O2S
Molecular Weight331.24 g/mol
Exact Mass330.00
IUPAC Name5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCN(CC)S(=O)(=O)c1cc(N)c(Br)cc1C
InChIInChI=1S/C12H15BrN2O2S/c1-4-6-15(5-2)18(16,17)12-8-11(14)10(13)7-9(12)3/h1,7-8H,5-6,14H2,2-3H3
InChIKeyNUHCAVDHFMRPKU-UHFFFAOYSA-N
XLogP1.98
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.24
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-bromo-N-ethyl-N-(2-hydroxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 114625910
5-amino-N-ethyl-2,4-dimethoxy-N-prop-2-ynylbenzenesulfonamide
CID 102946052
2-bromo-N-ethyl-5-(hydroxymethyl)-3-methyl-N-prop-2-ynylbenzenesulfonamide
CID 114363261
3-amino-4-bromo-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103077609
5-amino-4-bromo-N,2-dimethyl-N-pentan-3-ylbenzenesulfonamide
CID 114625158
3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103051884
5-amino-4-bromo-N-cyclopentyl-N-ethyl-2-methylbenzenesulfonamide
CID 114625120
3-amino-N-ethyl-2,4-difluoro-N-prop-2-ynylbenzenesulfonamide
CID 107343747
5-amino-4-bromo-2-methyl-N-(2-methylpropyl)-N-propan-2-ylbenzenesulfonamide
CID 114625278
2,5-dichloro-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 78970204
5-amino-N,N-diethyl-2-methoxy-4-methylbenzenesulfonamide
CID 79973956
2,4-dibromo-N,N-diethyl-5-methylbenzenesulfonamide
CID 50876814

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide (CID 114626005) is 5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide is C#CCN(CC)S(=O)(=O)c1cc(N)c(Br)cc1C.
What is the InChIKey of 5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is NUHCAVDHFMRPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2S/c1-4-6-15(5-2)18(16,17)12-8-11(14)10(13)7-9(12)3/h1,7-8H,5-6,14H2,2-3H3.
What are the key properties of 5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide?
5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 331.24 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-bromo-N-ethyl-2-methyl-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 114626005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).