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

C12H13BrN2O2S2 — CID 65481025

IUPAC4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc(CBr)cc2)cs1
InChIInChI=1S/C12H13BrN2O2S2/c1-9-15-11(8-18-9)7-14-19(16,17)12-4-2-10(6-13)3-5-12/h2-5,8,14H,6-7H2,1H3
InChIKeyPQCKEFRTULBFLH-UHFFFAOYSA-N
MW361.29 g/mol
LogP2.82
Rot. Bonds5

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

4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide (PubChem CID 65481025) has the molecular formula C12H13BrN2O2S2 and a molecular weight of 361.29 g/mol. Its IUPAC name is 4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
PubChem CID65481025
Molecular FormulaC12H13BrN2O2S2
Molecular Weight361.29 g/mol
Exact Mass359.96
IUPAC Name4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
SMILESCc1nc(CNS(=O)(=O)c2ccc(CBr)cc2)cs1
InChIInChI=1S/C12H13BrN2O2S2/c1-9-15-11(8-18-9)7-14-19(16,17)12-4-2-10(6-13)3-5-12/h2-5,8,14H,6-7H2,1H3
InChIKeyPQCKEFRTULBFLH-UHFFFAOYSA-N
XLogP2.82
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.29
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 7152309
2-[4-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]phenyl]acetic acid
CID 61280702
4-butoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 3245366
ethyl 4-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate
CID 47044569
2-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-sulfonamide
CID 61284804
4-(bromomethyl)-N-[(5-methylpyrazin-2-yl)methyl]benzenesulfonamide
CID 65479645
2-methyl-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoic acid
CID 61066738
2,4,5-trimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 3238536
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 110717463
methyl 2-bromo-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfamoyl]benzoate
CID 55922717
3-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitrobenzenesulfonamide
CID 82847743
N-methyl-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzenesulfonamide
CID 43742551

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide (CID 65481025) is 4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide is Cc1nc(CNS(=O)(=O)c2ccc(CBr)cc2)cs1.
What is the InChIKey of 4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
The InChIKey is PQCKEFRTULBFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2S2/c1-9-15-11(8-18-9)7-14-19(16,17)12-4-2-10(6-13)3-5-12/h2-5,8,14H,6-7H2,1H3.
What are the key properties of 4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide?
4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide has a molecular weight of 361.29 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 65481025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).