2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide

C12H16Br2N2O2S — CID 81326640

IUPAC2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCCNC2CC2)cc1Br
InChIInChI=1S/C12H16Br2N2O2S/c1-8-6-11(14)12(7-10(8)13)19(17,18)16-5-4-15-9-2-3-9/h6-7,9,15-16H,2-5H2,1H3
InChIKeySKJZWGNJOFDAOE-UHFFFAOYSA-N
MW412.15 g/mol
LogP2.55
Rot. Bonds6

About 2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide

2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide (PubChem CID 81326640) has the molecular formula C12H16Br2N2O2S and a molecular weight of 412.15 g/mol. Its IUPAC name is 2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide
PubChem CID81326640
Molecular FormulaC12H16Br2N2O2S
Molecular Weight412.15 g/mol
Exact Mass409.93
IUPAC Name2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NCCNC2CC2)cc1Br
InChIInChI=1S/C12H16Br2N2O2S/c1-8-6-11(14)12(7-10(8)13)19(17,18)16-5-4-15-9-2-3-9/h6-7,9,15-16H,2-5H2,1H3
InChIKeySKJZWGNJOFDAOE-UHFFFAOYSA-N
XLogP2.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.15
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-(cyclopropylamino)ethyl]-4-fluorobenzenesulfonamide
CID 55101027
N-(2-aminoethyl)-2,5-dibromo-4-methylbenzenesulfonamide;hydrochloride
CID 119960307
2-bromo-N-[2-(cyclopropylamino)ethyl]benzenesulfonamide
CID 55100980
2,5-dibromo-4-methyl-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794097
2,5-dibromo-4-methyl-N-[2-(oxan-2-yl)ethyl]benzenesulfonamide
CID 103990940
2,5-dibromo-4-methyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 113464097
2,5-dibromo-N-(6-chlorohexyl)-4-methylbenzenesulfonamide
CID 107849088
2,5-dibromo-N-[(2-bromocyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 114297544
2,5-dibromo-N-(2-cyclopropyl-2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 81327832
2,5-dibromo-N-[(2-hydroxycyclohexyl)methyl]-4-methylbenzenesulfonamide
CID 81319336
2,5-dibromo-4-methyl-N-(2-piperidin-3-ylethyl)benzenesulfonamide
CID 81319102
2,5-dibromo-4-methyl-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 114188227

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide (CID 81326640) is 2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NCCNC2CC2)cc1Br.
What is the InChIKey of 2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is SKJZWGNJOFDAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2N2O2S/c1-8-6-11(14)12(7-10(8)13)19(17,18)16-5-4-15-9-2-3-9/h6-7,9,15-16H,2-5H2,1H3.
What are the key properties of 2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide?
2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 412.15 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[2-(cyclopropylamino)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 81326640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).