(4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium

C16H19BrN3O3S+ — CID 9040443

IUPAC(4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1cccc(S(N)(=O)=O)c1)Cc1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3O3S/c1-20(10-12-5-7-13(17)8-6-12)11-16(21)19-14-3-2-4-15(9-14)24(18,22)23/h2-9H,10-11H2,1H3,(H,19,21)(H2,18,22,23)/p+1
InChIKeyNCLVBKISOVEUSZ-UHFFFAOYSA-O
MW413.32 g/mol
LogP0.75
Rot. Bonds6

About (4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium

(4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium (PubChem CID 9040443) has the molecular formula C16H19BrN3O3S+ and a molecular weight of 413.32 g/mol. Its IUPAC name is (4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium.

Molecular Properties

Compound Name(4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium
PubChem CID9040443
Molecular FormulaC16H19BrN3O3S+
Molecular Weight413.32 g/mol
Exact Mass412.03
IUPAC Name(4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1cccc(S(N)(=O)=O)c1)Cc1ccc(Br)cc1
InChIInChI=1S/C16H18BrN3O3S/c1-20(10-12-5-7-13(17)8-6-12)11-16(21)19-14-3-2-4-15(9-14)24(18,22)23/h2-9H,10-11H2,1H3,(H,19,21)(H2,18,22,23)/p+1
InChIKeyNCLVBKISOVEUSZ-UHFFFAOYSA-O
XLogP0.75
TPSA93.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.32
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024743
(2,4-dichlorophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium
CID 9197024
(2-chloro-6-fluorophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium
CID 9197414
methyl-[2-(3-methylsulfonylanilino)-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium
CID 8595928
(2-methoxy-5-methylphenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium
CID 8805412
[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 2699472
cyclopropyl-[(4-methoxyphenyl)methyl]-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium
CID 8770207
[2-(4-bromoanilino)-2-oxoethyl]-[(3-fluorophenyl)methyl]-methylazanium
CID 8908958
(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8908190
(3-chlorophenyl)methyl-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-methylazanium
CID 9251237
(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
3-(4-ethylphenyl)-N-(3-sulfamoylphenyl)propanamide
CID 9403583

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium?
The IUPAC name of (4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium (CID 9040443) is (4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium.
What is the SMILES notation for (4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium?
The canonical SMILES for (4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium is C[NH+](CC(=O)Nc1cccc(S(N)(=O)=O)c1)Cc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium?
The InChIKey is NCLVBKISOVEUSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18BrN3O3S/c1-20(10-12-5-7-13(17)8-6-12)11-16(21)19-14-3-2-4-15(9-14)24(18,22)23/h2-9H,10-11H2,1H3,(H,19,21)(H2,18,22,23)/p+1.
What are the key properties of (4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium?
(4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium has a molecular weight of 413.32 g/mol, XLogP of 0.75, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl-methyl-[2-oxo-2-(3-sulfamoylanilino)ethyl]azanium is sourced from PubChem (CID 9040443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).