4-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide

C13H15BrN2O2S2 — CID 65481998

IUPAC4-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCc1ncc(CN(C)S(=O)(=O)c2ccc(CBr)cc2)s1
InChIInChI=1S/C13H15BrN2O2S2/c1-10-15-8-12(19-10)9-16(2)20(17,18)13-5-3-11(7-14)4-6-13/h3-6,8H,7,9H2,1-2H3
InChIKeyZBKPKYBMGZWQTN-UHFFFAOYSA-N
MW375.31 g/mol
LogP3.17
Rot. Bonds5

About 4-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide

4-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (PubChem CID 65481998) has the molecular formula C13H15BrN2O2S2 and a molecular weight of 375.31 g/mol. Its IUPAC name is 4-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
PubChem CID65481998
Molecular FormulaC13H15BrN2O2S2
Molecular Weight375.31 g/mol
Exact Mass373.98
IUPAC Name4-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCc1ncc(CN(C)S(=O)(=O)c2ccc(CBr)cc2)s1
InChIInChI=1S/C13H15BrN2O2S2/c1-10-15-8-12(19-10)9-16(2)20(17,18)13-5-3-11(7-14)4-6-13/h3-6,8H,7,9H2,1-2H3
InChIKeyZBKPKYBMGZWQTN-UHFFFAOYSA-N
XLogP3.17
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.31
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 61067597
2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]acetic acid
CID 60951190
2-amino-4-methoxy-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 61113951
4-(bromomethyl)-N-[(2-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 65482585
5-(bromomethyl)-2-methyl-1,3-thiazole
CID 55250786
4-(bromomethyl)benzenesulfonyl chloride;4-(bromomethyl)-N,N-dimethylbenzenesulfonamide
CID 161423385
5-amino-2-chloro-4-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 61114334
N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazine-1-sulfonamide
CID 61253919
2-(4-aminophenyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide;dihydrochloride
CID 119859279
N-cyclopropyl-N-methyl-4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzenesulfonamide
CID 71997918
4-(bromomethyl)-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 65481628
4-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-methylbenzenesulfonamide
CID 54978657

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (CID 65481998) is 4-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is Cc1ncc(CN(C)S(=O)(=O)c2ccc(CBr)cc2)s1.
What is the InChIKey of 4-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The InChIKey is ZBKPKYBMGZWQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2S2/c1-10-15-8-12(19-10)9-16(2)20(17,18)13-5-3-11(7-14)4-6-13/h3-6,8H,7,9H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
4-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide has a molecular weight of 375.31 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 65481998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).