N-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide

C13H19BrN2O2S — CID 106089298

IUPACN-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
SMILESCc1cc(Br)cc(NS(=O)(=O)CCCNC2CC2)c1
InChIInChI=1S/C13H19BrN2O2S/c1-10-7-11(14)9-13(8-10)16-19(17,18)6-2-5-15-12-3-4-12/h7-9,12,15-16H,2-6H2,1H3
InChIKeyVNFDMDORISOKMV-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.64
Rot. Bonds7

About N-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide

N-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide (PubChem CID 106089298) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is N-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
PubChem CID106089298
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC NameN-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
SMILESCc1cc(Br)cc(NS(=O)(=O)CCCNC2CC2)c1
InChIInChI=1S/C13H19BrN2O2S/c1-10-7-11(14)9-13(8-10)16-19(17,18)6-2-5-15-12-3-4-12/h7-9,12,15-16H,2-6H2,1H3
InChIKeyVNFDMDORISOKMV-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-(3-bromophenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106061607
N-(2-bromo-4-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106043185
2-(cyclopropylamino)-N-(3-fluoro-5-methylphenyl)ethanesulfonamide
CID 114141631
2-amino-N-(3-bromo-5-methylphenyl)ethanesulfonamide
CID 107582977
N-[(3-bromo-5-methylphenyl)methyl]-N'-cyclopropylpropane-1,3-diamine
CID 104851469
N-(4-butylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106026055
N-(5-chloro-2-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106031181
N-(2-bromo-5-chlorophenyl)-3-(cyclopropylamino)propane-1-sulfonamide
CID 106073353
4-(cyclopropylamino)-N-(3,4-difluorophenyl)butane-1-sulfonamide
CID 106060068
3-bromo-N-(cyclopentylsulfamoyl)-5-methylaniline
CID 110614187
N-(3-chloro-5-fluorophenyl)-4-(cyclopropylamino)butane-1-sulfonamide
CID 106087948
N-(2-bromophenyl)-4-(cyclopropylamino)butane-1-sulfonamide
CID 106061301

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide?
The IUPAC name of N-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide (CID 106089298) is N-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide?
The canonical SMILES for N-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide is Cc1cc(Br)cc(NS(=O)(=O)CCCNC2CC2)c1.
What is the InChIKey of N-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide?
The InChIKey is VNFDMDORISOKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c1-10-7-11(14)9-13(8-10)16-19(17,18)6-2-5-15-12-3-4-12/h7-9,12,15-16H,2-6H2,1H3.
What are the key properties of N-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide?
N-(3-bromo-5-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-(3-bromo-5-methylphenyl)-3-(cyclopropylamino)propane-1-sulfonamide is sourced from PubChem (CID 106089298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).