N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide

C15H16BrNO3S2 — CID 55360576

IUPACN-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C15H16BrNO3S2/c1-10-4-6-12(22(3,19)20)8-13(10)15(18)17(2)9-11-5-7-14(16)21-11/h4-8H,9H2,1-3H3
InChIKeyRPHLFWBBRHTDKO-UHFFFAOYSA-N
MW402.34 g/mol
LogP3.49
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide

N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide (PubChem CID 55360576) has the molecular formula C15H16BrNO3S2 and a molecular weight of 402.34 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide
PubChem CID55360576
Molecular FormulaC15H16BrNO3S2
Molecular Weight402.34 g/mol
Exact Mass400.98
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide
SMILESCc1ccc(S(C)(=O)=O)cc1C(=O)N(C)Cc1ccc(Br)s1
InChIInChI=1S/C15H16BrNO3S2/c1-10-4-6-12(22(3,19)20)8-13(10)15(18)17(2)9-11-5-7-14(16)21-11/h4-8H,9H2,1-3H3
InChIKeyRPHLFWBBRHTDKO-UHFFFAOYSA-N
XLogP3.49
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.34
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(furan-2-ylmethyl)-N,2-dimethyl-5-methylsulfonylbenzamide
CID 27739527
N-[[4-(dimethylamino)phenyl]methyl]-N,2-dimethyl-5-methylsulfonylbenzamide
CID 27861266
N-[(4-bromothiophen-2-yl)methyl]-2-chloro-N-methyl-5-methylsulfonylbenzamide
CID 55780788
N-[(5-bromothiophen-2-yl)methyl]-2,5-dichloro-N-methylbenzamide
CID 27839407
5-(dimethylsulfamoyl)-N,2-dimethyl-N-(thiophen-2-ylmethyl)benzamide
CID 18170670
N-[(5-bromothiophen-2-yl)methyl]-N-methylcarbamoyl chloride
CID 115194760
5-bromo-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzamide
CID 65309172
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 27839495
3-bromo-N-[(5-bromothiophen-2-yl)methyl]-N-methylbenzamide
CID 9108801
methyl 5-[(5-bromothiophen-2-yl)methyl-methylcarbamoyl]thiophene-2-carboxylate
CID 47143664
N-[(5-bromothiophen-2-yl)methyl]-5-(4-chlorophenyl)-N-methyl-1H-pyrazole-4-carboxamide
CID 16596863
N,2-dimethyl-5-methylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 86980048

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide (CID 55360576) is N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide is Cc1ccc(S(C)(=O)=O)cc1C(=O)N(C)Cc1ccc(Br)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide?
The InChIKey is RPHLFWBBRHTDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO3S2/c1-10-4-6-12(22(3,19)20)8-13(10)15(18)17(2)9-11-5-7-14(16)21-11/h4-8H,9H2,1-3H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide?
N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide has a molecular weight of 402.34 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N,2-dimethyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 55360576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).