N-[(5-tert-butylsulfonylthiophen-2-yl)methyl]-4-methylbenzamide

C17H21NO3S2 — CID 20680838

IUPACN-[(5-tert-butylsulfonylthiophen-2-yl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(S(=O)(=O)C(C)(C)C)s2)cc1
InChIInChI=1S/C17H21NO3S2/c1-12-5-7-13(8-6-12)16(19)18-11-14-9-10-15(22-14)23(20,21)17(2,3)4/h5-10H,11H2,1-4H3,(H,18,19)
InChIKeyAQVWCDJGXJOMGF-UHFFFAOYSA-N
MW351.49 g/mol
LogP3.56
Rot. Bonds4

About N-[(5-tert-butylsulfonylthiophen-2-yl)methyl]-4-methylbenzamide

N-[(5-tert-butylsulfonylthiophen-2-yl)methyl]-4-methylbenzamide (PubChem CID 20680838) has the molecular formula C17H21NO3S2 and a molecular weight of 351.49 g/mol. Its IUPAC name is N-[(5-tert-butylsulfonylthiophen-2-yl)methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(5-tert-butylsulfonylthiophen-2-yl)methyl]-4-methylbenzamide
PubChem CID20680838
Molecular FormulaC17H21NO3S2
Molecular Weight351.49 g/mol
Exact Mass351.10
IUPAC NameN-[(5-tert-butylsulfonylthiophen-2-yl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCc2ccc(S(=O)(=O)C(C)(C)C)s2)cc1
InChIInChI=1S/C17H21NO3S2/c1-12-5-7-13(8-6-12)16(19)18-11-14-9-10-15(22-14)23(20,21)17(2,3)4/h5-10H,11H2,1-4H3,(H,18,19)
InChIKeyAQVWCDJGXJOMGF-UHFFFAOYSA-N
XLogP3.56
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butylsulfonylthiophen-2-yl)methyl]-4-methylbenzamide?
The IUPAC name of N-[(5-tert-butylsulfonylthiophen-2-yl)methyl]-4-methylbenzamide (CID 20680838) is N-[(5-tert-butylsulfonylthiophen-2-yl)methyl]-4-methylbenzamide.
What is the SMILES notation for N-[(5-tert-butylsulfonylthiophen-2-yl)methyl]-4-methylbenzamide?
The canonical SMILES for N-[(5-tert-butylsulfonylthiophen-2-yl)methyl]-4-methylbenzamide is Cc1ccc(C(=O)NCc2ccc(S(=O)(=O)C(C)(C)C)s2)cc1.
What is the InChIKey of N-[(5-tert-butylsulfonylthiophen-2-yl)methyl]-4-methylbenzamide?
The InChIKey is AQVWCDJGXJOMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S2/c1-12-5-7-13(8-6-12)16(19)18-11-14-9-10-15(22-14)23(20,21)17(2,3)4/h5-10H,11H2,1-4H3,(H,18,19).
What are the key properties of N-[(5-tert-butylsulfonylthiophen-2-yl)methyl]-4-methylbenzamide?
N-[(5-tert-butylsulfonylthiophen-2-yl)methyl]-4-methylbenzamide has a molecular weight of 351.49 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butylsulfonylthiophen-2-yl)methyl]-4-methylbenzamide is sourced from PubChem (CID 20680838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).