2-(3-bromo-2-cyanoanilino)ethanesulfonamide

C9H10BrN3O2S — CID 114880630

IUPAC2-(3-bromo-2-cyanoanilino)ethanesulfonamide
SMILESN#Cc1c(Br)cccc1NCCS(N)(=O)=O
InChIInChI=1S/C9H10BrN3O2S/c10-8-2-1-3-9(7(8)6-11)13-4-5-16(12,14)15/h1-3,13H,4-5H2,(H2,12,14,15)
InChIKeyCTVIBCJWEHNZQF-UHFFFAOYSA-N
MW304.17 g/mol
LogP1.02
Rot. Bonds4

About 2-(3-bromo-2-cyanoanilino)ethanesulfonamide

2-(3-bromo-2-cyanoanilino)ethanesulfonamide (PubChem CID 114880630) has the molecular formula C9H10BrN3O2S and a molecular weight of 304.17 g/mol. Its IUPAC name is 2-(3-bromo-2-cyanoanilino)ethanesulfonamide.

Molecular Properties

Compound Name2-(3-bromo-2-cyanoanilino)ethanesulfonamide
PubChem CID114880630
Molecular FormulaC9H10BrN3O2S
Molecular Weight304.17 g/mol
Exact Mass302.97
IUPAC Name2-(3-bromo-2-cyanoanilino)ethanesulfonamide
SMILESN#Cc1c(Br)cccc1NCCS(N)(=O)=O
InChIInChI=1S/C9H10BrN3O2S/c10-8-2-1-3-9(7(8)6-11)13-4-5-16(12,14)15/h1-3,13H,4-5H2,(H2,12,14,15)
InChIKeyCTVIBCJWEHNZQF-UHFFFAOYSA-N
XLogP1.02
TPSA95.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.17
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-6-(2-methylsulfonylethylamino)benzonitrile
CID 114880667
4-(3-bromo-2-cyanoanilino)butanamide
CID 114880659
2-bromo-6-[2-(ethylamino)ethylamino]benzonitrile
CID 114884762
2-bromo-6-[2-(dimethylamino)ethylamino]benzonitrile
CID 114880402
2-bromo-6-(pent-4-ynylamino)benzonitrile
CID 106222278
2-[2-(3-bromo-2-cyanoanilino)ethoxy]acetamide
CID 106236951
2-bromo-6-(hex-5-ynylamino)benzonitrile
CID 106213520
2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile
CID 114880409
2-bromo-6-(3-hydroxybutylamino)benzonitrile
CID 114881117
2-bromo-6-(2-phenoxyethylamino)benzonitrile
CID 114880862
2-bromo-6-[2-(2-hydroxyethoxy)ethylamino]benzonitrile
CID 114880954
2-[2-(2-aminophenoxy)ethylamino]-6-bromobenzonitrile
CID 114887508

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-cyanoanilino)ethanesulfonamide?
The IUPAC name of 2-(3-bromo-2-cyanoanilino)ethanesulfonamide (CID 114880630) is 2-(3-bromo-2-cyanoanilino)ethanesulfonamide.
What is the SMILES notation for 2-(3-bromo-2-cyanoanilino)ethanesulfonamide?
The canonical SMILES for 2-(3-bromo-2-cyanoanilino)ethanesulfonamide is N#Cc1c(Br)cccc1NCCS(N)(=O)=O.
What is the InChIKey of 2-(3-bromo-2-cyanoanilino)ethanesulfonamide?
The InChIKey is CTVIBCJWEHNZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrN3O2S/c10-8-2-1-3-9(7(8)6-11)13-4-5-16(12,14)15/h1-3,13H,4-5H2,(H2,12,14,15).
What are the key properties of 2-(3-bromo-2-cyanoanilino)ethanesulfonamide?
2-(3-bromo-2-cyanoanilino)ethanesulfonamide has a molecular weight of 304.17 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-cyanoanilino)ethanesulfonamide is sourced from PubChem (CID 114880630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).