N-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide

C13H19BrN2O2S — CID 106043185

IUPACN-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)CCCNC2CC2)c(Br)c1
InChIInChI=1S/C13H19BrN2O2S/c1-10-3-6-13(12(14)9-10)16-19(17,18)8-2-7-15-11-4-5-11/h3,6,9,11,15-16H,2,4-5,7-8H2,1H3
InChIKeyDNGKUZNNWZVXQX-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.64
Rot. Bonds7

About N-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide

N-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide (PubChem CID 106043185) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
PubChem CID106043185
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC NameN-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
SMILESCc1ccc(NS(=O)(=O)CCCNC2CC2)c(Br)c1
InChIInChI=1S/C13H19BrN2O2S/c1-10-3-6-13(12(14)9-10)16-19(17,18)8-2-7-15-11-4-5-11/h3,6,9,11,15-16H,2,4-5,7-8H2,1H3
InChIKeyDNGKUZNNWZVXQX-UHFFFAOYSA-N
XLogP2.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.64
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

N-(2-bromophenyl)-4-(cyclopropylamino)butane-1-sulfonamide
CID 106061301
N-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106089298
N-(2-bromo-5-chlorophenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106073353
N-(5-chloro-2-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106031181
N-(2-bromo-4-methylphenyl)-4-(propan-2-ylamino)butane-1-sulfonamide
CID 106042677
N-(2-bromo-4-methylphenyl)-1-cyclohexylmethanesulfonamide
CID 61454090
3-(cyclopropylamino)-N-(2-ethylphenyl)propane-1-sulfonamide
CID 107591687
N-(2-chloro-4-fluorophenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106029188
4-(cyclopropylamino)-N-(2,6-dimethyl-3-pyridinyl)butane-1-sulfonamide
CID 106071188
N-(3-bromophenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106061607
methyl 3-[(2-bromo-4-methylphenyl)sulfamoyl]propanoate
CID 60675493
2-(cyclopropylamino)-N-(2,4-dibromo-5-methoxyphenyl)ethanesulfonamide
CID 106087240

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide (CID 106043185) is N-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide is Cc1ccc(NS(=O)(=O)CCCNC2CC2)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide?
The InChIKey is DNGKUZNNWZVXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-10-3-6-13(12(14)9-10)16-19(17,18)8-2-7-15-11-4-5-11/h3,6,9,11,15-16H,2,4-5,7-8H2,1H3.
What are the key properties of N-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide?
N-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide has a molecular weight of 347.28 g/mol, XLogP of 2.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide is sourced from PubChem (CID 106043185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).