N-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide

C18H21NO3S — CID 759094

IUPACN-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H21NO3S/c1-14-3-7-16(8-4-14)13-19-18(20)11-12-23(21,22)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3,(H,19,20)
InChIKeyKXUSNOKLORSHAP-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.78
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide

N-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide (PubChem CID 759094) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide
PubChem CID759094
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC NameN-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide
SMILESCc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H21NO3S/c1-14-3-7-16(8-4-14)13-19-18(20)11-12-23(21,22)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3,(H,19,20)
InChIKeyKXUSNOKLORSHAP-UHFFFAOYSA-N
XLogP2.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide (CID 759094) is N-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide is Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide?
The InChIKey is KXUSNOKLORSHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-14-3-7-16(8-4-14)13-19-18(20)11-12-23(21,22)17-9-5-15(2)6-10-17/h3-10H,11-13H2,1-2H3,(H,19,20).
What are the key properties of N-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide?
N-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide has a molecular weight of 331.44 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-3-(4-methylphenyl)sulfonylpropanamide is sourced from PubChem (CID 759094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).