4-bromo-1-[cyclobutylmethyl(sulfino)amino]-2-(methylamino)benzene

C12H17BrN2O2S — CID 123740260

IUPAC4-bromo-1-[cyclobutylmethyl(sulfino)amino]-2-(methylamino)benzene
SMILESCNc1cc(Br)ccc1N(CC1CCC1)S(=O)O
InChIInChI=1S/C12H17BrN2O2S/c1-14-11-7-10(13)5-6-12(11)15(18(16)17)8-9-3-2-4-9/h5-7,9,14H,2-4,8H2,1H3,(H,16,17)
InChIKeyDHHBXKZOWHTFNN-UHFFFAOYSA-N
MW333.25 g/mol
LogP3.23
Rot. Bonds5

About 4-bromo-1-[cyclobutylmethyl(sulfino)amino]-2-(methylamino)benzene

4-bromo-1-[cyclobutylmethyl(sulfino)amino]-2-(methylamino)benzene (PubChem CID 123740260) has the molecular formula C12H17BrN2O2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 4-bromo-1-[cyclobutylmethyl(sulfino)amino]-2-(methylamino)benzene.

Molecular Properties

Compound Name4-bromo-1-[cyclobutylmethyl(sulfino)amino]-2-(methylamino)benzene
PubChem CID123740260
Molecular FormulaC12H17BrN2O2S
Molecular Weight333.25 g/mol
Exact Mass332.02
IUPAC Name4-bromo-1-[cyclobutylmethyl(sulfino)amino]-2-(methylamino)benzene
SMILESCNc1cc(Br)ccc1N(CC1CCC1)S(=O)O
InChIInChI=1S/C12H17BrN2O2S/c1-14-11-7-10(13)5-6-12(11)15(18(16)17)8-9-3-2-4-9/h5-7,9,14H,2-4,8H2,1H3,(H,16,17)
InChIKeyDHHBXKZOWHTFNN-UHFFFAOYSA-N
XLogP3.23
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[cyclobutylmethyl(sulfino)amino]-2-(methylamino)benzene?
The IUPAC name of 4-bromo-1-[cyclobutylmethyl(sulfino)amino]-2-(methylamino)benzene (CID 123740260) is 4-bromo-1-[cyclobutylmethyl(sulfino)amino]-2-(methylamino)benzene.
What is the SMILES notation for 4-bromo-1-[cyclobutylmethyl(sulfino)amino]-2-(methylamino)benzene?
The canonical SMILES for 4-bromo-1-[cyclobutylmethyl(sulfino)amino]-2-(methylamino)benzene is CNc1cc(Br)ccc1N(CC1CCC1)S(=O)O.
What is the InChIKey of 4-bromo-1-[cyclobutylmethyl(sulfino)amino]-2-(methylamino)benzene?
The InChIKey is DHHBXKZOWHTFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O2S/c1-14-11-7-10(13)5-6-12(11)15(18(16)17)8-9-3-2-4-9/h5-7,9,14H,2-4,8H2,1H3,(H,16,17).
What are the key properties of 4-bromo-1-[cyclobutylmethyl(sulfino)amino]-2-(methylamino)benzene?
4-bromo-1-[cyclobutylmethyl(sulfino)amino]-2-(methylamino)benzene has a molecular weight of 333.25 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[cyclobutylmethyl(sulfino)amino]-2-(methylamino)benzene is sourced from PubChem (CID 123740260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).