N-[(5-benzoylthiophen-2-yl)methyl]-2,4,5-trimethylbenzenesulfonamide

C21H21NO3S2 — CID 72717653

IUPACN-[(5-benzoylthiophen-2-yl)methyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCc2ccc(C(=O)c3ccccc3)s2)cc1C
InChIInChI=1S/C21H21NO3S2/c1-14-11-16(3)20(12-15(14)2)27(24,25)22-13-18-9-10-19(26-18)21(23)17-7-5-4-6-8-17/h4-12,22H,13H2,1-3H3
InChIKeyJNAVGMVYHTVMAK-UHFFFAOYSA-N
MW399.54 g/mol
LogP4.38
Rot. Bonds6

About N-[(5-benzoylthiophen-2-yl)methyl]-2,4,5-trimethylbenzenesulfonamide

N-[(5-benzoylthiophen-2-yl)methyl]-2,4,5-trimethylbenzenesulfonamide (PubChem CID 72717653) has the molecular formula C21H21NO3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[(5-benzoylthiophen-2-yl)methyl]-2,4,5-trimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-benzoylthiophen-2-yl)methyl]-2,4,5-trimethylbenzenesulfonamide
PubChem CID72717653
Molecular FormulaC21H21NO3S2
Molecular Weight399.54 g/mol
Exact Mass399.10
IUPAC NameN-[(5-benzoylthiophen-2-yl)methyl]-2,4,5-trimethylbenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NCc2ccc(C(=O)c3ccccc3)s2)cc1C
InChIInChI=1S/C21H21NO3S2/c1-14-11-16(3)20(12-15(14)2)27(24,25)22-13-18-9-10-19(26-18)21(23)17-7-5-4-6-8-17/h4-12,22H,13H2,1-3H3
InChIKeyJNAVGMVYHTVMAK-UHFFFAOYSA-N
XLogP4.38
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-benzoylthiophen-2-yl)methyl]-2,4,5-trimethylbenzenesulfonamide?
The IUPAC name of N-[(5-benzoylthiophen-2-yl)methyl]-2,4,5-trimethylbenzenesulfonamide (CID 72717653) is N-[(5-benzoylthiophen-2-yl)methyl]-2,4,5-trimethylbenzenesulfonamide.
What is the SMILES notation for N-[(5-benzoylthiophen-2-yl)methyl]-2,4,5-trimethylbenzenesulfonamide?
The canonical SMILES for N-[(5-benzoylthiophen-2-yl)methyl]-2,4,5-trimethylbenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NCc2ccc(C(=O)c3ccccc3)s2)cc1C.
What is the InChIKey of N-[(5-benzoylthiophen-2-yl)methyl]-2,4,5-trimethylbenzenesulfonamide?
The InChIKey is JNAVGMVYHTVMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S2/c1-14-11-16(3)20(12-15(14)2)27(24,25)22-13-18-9-10-19(26-18)21(23)17-7-5-4-6-8-17/h4-12,22H,13H2,1-3H3.
What are the key properties of N-[(5-benzoylthiophen-2-yl)methyl]-2,4,5-trimethylbenzenesulfonamide?
N-[(5-benzoylthiophen-2-yl)methyl]-2,4,5-trimethylbenzenesulfonamide has a molecular weight of 399.54 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-benzoylthiophen-2-yl)methyl]-2,4,5-trimethylbenzenesulfonamide is sourced from PubChem (CID 72717653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).