N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide

C22H30N2O3S2 — CID 30219444

IUPACN-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
SMILESCc1ccc(SCCCNC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O3S2/c1-17(2)19-8-10-20(11-9-19)24(29(4,26)27)16-22(25)23-14-5-15-28-21-12-6-18(3)7-13-21/h6-13,17H,5,14-16H2,1-4H3,(H,23,25)
InChIKeyPGXWBCBXELBOOQ-UHFFFAOYSA-N
MW434.63 g/mol
LogP4.18
Rot. Bonds10

About N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide

N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide (PubChem CID 30219444) has the molecular formula C22H30N2O3S2 and a molecular weight of 434.63 g/mol. Its IUPAC name is N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide.

Molecular Properties

Compound NameN-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
PubChem CID30219444
Molecular FormulaC22H30N2O3S2
Molecular Weight434.63 g/mol
Exact Mass434.17
IUPAC NameN-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide
SMILESCc1ccc(SCCCNC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H30N2O3S2/c1-17(2)19-8-10-20(11-9-19)24(29(4,26)27)16-22(25)23-14-5-15-28-21-12-6-18(3)7-13-21/h6-13,17H,5,14-16H2,1-4H3,(H,23,25)
InChIKeyPGXWBCBXELBOOQ-UHFFFAOYSA-N
XLogP4.18
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.63
LogP ≤ 54.18
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

N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonylanilino)acetamide
CID 30217353
2-(4-tert-butyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30253980
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
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-(3-phenylsulfanylpropyl)acetamide
CID 30200074
2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30228198
2-(2,3-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)sulfanylpropyl]acetamide
CID 30224877
2-(4-tert-butyl-N-methylsulfonylanilino)-N-(3-phenylsulfanylpropyl)acetamide
CID 30253967
N-(3-methoxypropyl)-2-(4-methyl-N-methylsulfonylanilino)acetamide
CID 2272160
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)sulfanylpropyl]acetamide
CID 30245911
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 30223775
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 2228271

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide?
The IUPAC name of N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide (CID 30219444) is N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide.
What is the SMILES notation for N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide?
The canonical SMILES for N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide is Cc1ccc(SCCCNC(=O)CN(c2ccc(C(C)C)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide?
The InChIKey is PGXWBCBXELBOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O3S2/c1-17(2)19-8-10-20(11-9-19)24(29(4,26)27)16-22(25)23-14-5-15-28-21-12-6-18(3)7-13-21/h6-13,17H,5,14-16H2,1-4H3,(H,23,25).
What are the key properties of N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide?
N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide has a molecular weight of 434.63 g/mol, XLogP of 4.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylphenyl)sulfanylpropyl]-2-(N-methylsulfonyl-4-propan-2-ylanilino)acetamide is sourced from PubChem (CID 30219444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).