N-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide

C21H28N2O3S — CID 2488724

IUPACN-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
SMILESCc1ccc(N(CCC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H28N2O3S/c1-16-6-10-18(11-7-16)23(15-14-20(24)22-21(3,4)5)27(25,26)19-12-8-17(2)9-13-19/h6-13H,14-15H2,1-5H3,(H,22,24)
InChIKeyFQCQJJPXXXJTSD-UHFFFAOYSA-N
MW388.53 g/mol
LogP3.80
Rot. Bonds6

About N-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide

N-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide (PubChem CID 2488724) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide.

Molecular Properties

Compound NameN-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
PubChem CID2488724
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
SMILESCc1ccc(N(CCC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H28N2O3S/c1-16-6-10-18(11-7-16)23(15-14-20(24)22-21(3,4)5)27(25,26)19-12-8-17(2)9-13-19/h6-13H,14-15H2,1-5H3,(H,22,24)
InChIKeyFQCQJJPXXXJTSD-UHFFFAOYSA-N
XLogP3.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide?
The IUPAC name of N-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide (CID 2488724) is N-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide.
What is the SMILES notation for N-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide?
The canonical SMILES for N-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide is Cc1ccc(N(CCC(=O)NC(C)(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide?
The InChIKey is FQCQJJPXXXJTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-16-6-10-18(11-7-16)23(15-14-20(24)22-21(3,4)5)27(25,26)19-12-8-17(2)9-13-19/h6-13H,14-15H2,1-5H3,(H,22,24).
What are the key properties of N-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide?
N-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide has a molecular weight of 388.53 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide is sourced from PubChem (CID 2488724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).