1-bromo-N-[4-(dimethylamino)-2-methylphenyl]methanesulfonamide

C10H15BrN2O2S — CID 83084774

IUPAC1-bromo-N-[4-(dimethylamino)-2-methylphenyl]methanesulfonamide
SMILESCc1cc(N(C)C)ccc1NS(=O)(=O)CBr
InChIInChI=1S/C10H15BrN2O2S/c1-8-6-9(13(2)3)4-5-10(8)12-16(14,15)7-11/h4-6,12H,7H2,1-3H3
InChIKeyMWJXSSWMPWEFME-UHFFFAOYSA-N
MW307.21 g/mol
LogP2.16
Rot. Bonds4

About 1-bromo-N-[4-(dimethylamino)-2-methylphenyl]methanesulfonamide

1-bromo-N-[4-(dimethylamino)-2-methylphenyl]methanesulfonamide (PubChem CID 83084774) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is 1-bromo-N-[4-(dimethylamino)-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-[4-(dimethylamino)-2-methylphenyl]methanesulfonamide
PubChem CID83084774
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC Name1-bromo-N-[4-(dimethylamino)-2-methylphenyl]methanesulfonamide
SMILESCc1cc(N(C)C)ccc1NS(=O)(=O)CBr
InChIInChI=1S/C10H15BrN2O2S/c1-8-6-9(13(2)3)4-5-10(8)12-16(14,15)7-11/h4-6,12H,7H2,1-3H3
InChIKeyMWJXSSWMPWEFME-UHFFFAOYSA-N
XLogP2.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-[4-(dimethylamino)-2-methylphenyl]methanesulfonamide?
The IUPAC name of 1-bromo-N-[4-(dimethylamino)-2-methylphenyl]methanesulfonamide (CID 83084774) is 1-bromo-N-[4-(dimethylamino)-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for 1-bromo-N-[4-(dimethylamino)-2-methylphenyl]methanesulfonamide?
The canonical SMILES for 1-bromo-N-[4-(dimethylamino)-2-methylphenyl]methanesulfonamide is Cc1cc(N(C)C)ccc1NS(=O)(=O)CBr.
What is the InChIKey of 1-bromo-N-[4-(dimethylamino)-2-methylphenyl]methanesulfonamide?
The InChIKey is MWJXSSWMPWEFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S/c1-8-6-9(13(2)3)4-5-10(8)12-16(14,15)7-11/h4-6,12H,7H2,1-3H3.
What are the key properties of 1-bromo-N-[4-(dimethylamino)-2-methylphenyl]methanesulfonamide?
1-bromo-N-[4-(dimethylamino)-2-methylphenyl]methanesulfonamide has a molecular weight of 307.21 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-[4-(dimethylamino)-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 83084774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).