4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide

C13H19BrFNO3S — CID 116528510

IUPAC4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide
SMILESCCC(C)N(CCOC)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFNO3S/c1-4-10(2)16(7-8-19-3)20(17,18)13-6-5-11(14)9-12(13)15/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyBJCQXGSBBDDTPJ-UHFFFAOYSA-N
MW368.27 g/mol
LogP3.02
Rot. Bonds7

About 4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide

4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide (PubChem CID 116528510) has the molecular formula C13H19BrFNO3S and a molecular weight of 368.27 g/mol. Its IUPAC name is 4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide
PubChem CID116528510
Molecular FormulaC13H19BrFNO3S
Molecular Weight368.27 g/mol
Exact Mass367.03
IUPAC Name4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide
SMILESCCC(C)N(CCOC)S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFNO3S/c1-4-10(2)16(7-8-19-3)20(17,18)13-6-5-11(14)9-12(13)15/h5-6,9-10H,4,7-8H2,1-3H3
InChIKeyBJCQXGSBBDDTPJ-UHFFFAOYSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dibromo-N-butan-2-yl-N-(2-methoxyethyl)benzenesulfonamide
CID 61061226
4-bromo-2-fluoro-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 116528424
4-bromo-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
CID 103190530
N-butan-2-yl-5-fluoro-2-(hydroxymethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 102919797
4-bromo-2-fluoro-N,N-di(propan-2-yl)benzenesulfonamide
CID 97455770
3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
CID 116527549
3-bromo-N-(2-methoxyethyl)-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 61060778
N-butan-2-yl-4-(ethylamino)-N-(2-methoxyethyl)benzenesulfonamide
CID 62157610
2-amino-4-fluoro-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82948431
3-bromo-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82959752
3-amino-N-butan-2-yl-5-chloro-N-(2-methoxyethyl)-2-methylbenzenesulfonamide
CID 114379391
methyl 2-[(4-bromo-2-fluorophenyl)sulfonyl-propylamino]acetate
CID 116528004

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide (CID 116528510) is 4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide is CCC(C)N(CCOC)S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of 4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
The InChIKey is BJCQXGSBBDDTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO3S/c1-4-10(2)16(7-8-19-3)20(17,18)13-6-5-11(14)9-12(13)15/h5-6,9-10H,4,7-8H2,1-3H3.
What are the key properties of 4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide?
4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide has a molecular weight of 368.27 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-butan-2-yl-2-fluoro-N-(2-methoxyethyl)benzenesulfonamide is sourced from PubChem (CID 116528510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).