2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide

C23H32N2O3S2 — CID 30253980

IUPAC2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
SMILESCc1ccc(SCCCNC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H32N2O3S2/c1-18-7-13-21(14-8-18)29-16-6-15-24-22(26)17-25(30(5,27)28)20-11-9-19(10-12-20)23(2,3)4/h7-14H,6,15-17H2,1-5H3,(H,24,26)
InChIKeyIVEDFTRBBLMKOH-UHFFFAOYSA-N
MW448.65 g/mol
LogP4.36
Rot. Bonds9

About 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide

2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide (PubChem CID 30253980) has the molecular formula C23H32N2O3S2 and a molecular weight of 448.65 g/mol. Its IUPAC name is 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide.

Molecular Properties

Compound Name2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
PubChem CID30253980
Molecular FormulaC23H32N2O3S2
Molecular Weight448.65 g/mol
Exact Mass448.19
IUPAC Name2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
SMILESCc1ccc(SCCCNC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C23H32N2O3S2/c1-18-7-13-21(14-8-18)29-16-6-15-24-22(26)17-25(30(5,27)28)20-11-9-19(10-12-20)23(2,3)4/h7-14H,6,15-17H2,1-5H3,(H,24,26)
InChIKeyIVEDFTRBBLMKOH-UHFFFAOYSA-N
XLogP4.36
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.65
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30253967
N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonylanilino)acetamide
CID 30217353
N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
CID 30219444
2-(4-chloro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30219768
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30248640
N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 94848392
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30228198
N-(3-benzylsulfanylpropyl)-2-(4-tert-butyl-N-methylsulfonylanilino)acetamide
CID 30253995
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30224877
N-(3-methoxypropyl)-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 2272160
2-[N-(benzenesulfonyl)-4-fluoroanilino]-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30205702
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30245911

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The IUPAC name of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide (CID 30253980) is 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide.
What is the SMILES notation for 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The canonical SMILES for 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide is Cc1ccc(SCCCNC(=O)CN(c2ccc(C(C)(C)C)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
The InChIKey is IVEDFTRBBLMKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S2/c1-18-7-13-21(14-8-18)29-16-6-15-24-22(26)17-25(30(5,27)28)20-11-9-19(10-12-20)23(2,3)4/h7-14H,6,15-17H2,1-5H3,(H,24,26).
What are the key properties of 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide?
2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide has a molecular weight of 448.65 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide is sourced from PubChem (CID 30253980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).