3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide

C11H17BrN2O3S — CID 115329434

IUPAC3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide
SMILESCCC(COC)NS(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C11H17BrN2O3S/c1-3-8(7-17-2)14-18(15,16)9-4-5-10(12)11(13)6-9/h4-6,8,14H,3,7,13H2,1-2H3
InChIKeyAPQUZMKTLPJCCD-UHFFFAOYSA-N
MW337.24 g/mol
LogP1.73
Rot. Bonds6

About 3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide

3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide (PubChem CID 115329434) has the molecular formula C11H17BrN2O3S and a molecular weight of 337.24 g/mol. Its IUPAC name is 3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide
PubChem CID115329434
Molecular FormulaC11H17BrN2O3S
Molecular Weight337.24 g/mol
Exact Mass336.01
IUPAC Name3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide
SMILESCCC(COC)NS(=O)(=O)c1ccc(Br)c(N)c1
InChIInChI=1S/C11H17BrN2O3S/c1-3-8(7-17-2)14-18(15,16)9-4-5-10(12)11(13)6-9/h4-6,8,14H,3,7,13H2,1-2H3
InChIKeyAPQUZMKTLPJCCD-UHFFFAOYSA-N
XLogP1.73
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 29269773
3-chloro-4-fluoro-N-(1-methoxybutan-2-yl)benzenesulfonamide
CID 3821518
3-amino-4-bromo-N-(3-methoxypropyl)benzenesulfonamide
CID 113288285
3-amino-4-bromo-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 107212467
N-(1-methoxybutan-2-yl)-4-phenylbenzenesulfonamide
CID 3754148
5-(aminomethyl)-2-bromo-N-(1-methoxybutan-2-yl)furan-3-sulfonamide
CID 106068270
4-bromo-3-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 103697155
2-amino-4-cyano-N-(1-methoxybutan-2-yl)benzenesulfonamide
CID 64897655
3-(ethylaminomethyl)-N-(1-methoxybutan-2-yl)-4-methylbenzenesulfonamide
CID 106068281
2-[(3-amino-4-bromophenyl)sulfonylamino]-N-ethylpropanamide
CID 115328810
4-amino-3-bromo-N-(4-methoxybutan-2-yl)benzenesulfonamide
CID 64601232
3-amino-4-bromo-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 115329475

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide?
The IUPAC name of 3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide (CID 115329434) is 3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide is CCC(COC)NS(=O)(=O)c1ccc(Br)c(N)c1.
What is the InChIKey of 3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide?
The InChIKey is APQUZMKTLPJCCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3S/c1-3-8(7-17-2)14-18(15,16)9-4-5-10(12)11(13)6-9/h4-6,8,14H,3,7,13H2,1-2H3.
What are the key properties of 3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide?
3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide has a molecular weight of 337.24 g/mol, XLogP of 1.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-bromo-N-(1-methoxybutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 115329434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).