2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide

C28H34N2O3S2 — CID 30212193

IUPAC2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccccc2C)c2cc(C)ccc2C)cc1
InChIInChI=1S/C28H34N2O3S2/c1-21-11-14-26(15-12-21)35(32,33)30(27-18-22(2)10-13-24(27)4)19-28(31)29-16-7-17-34-20-25-9-6-5-8-23(25)3/h5-6,8-15,18H,7,16-17,19-20H2,1-4H3,(H,29,31)
InChIKeyCOSNCUDLVVRPCB-UHFFFAOYSA-N
MW510.73 g/mol
LogP5.56
Rot. Bonds11

About 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide

2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30212193) has the molecular formula C28H34N2O3S2 and a molecular weight of 510.73 g/mol. Its IUPAC name is 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30212193
Molecular FormulaC28H34N2O3S2
Molecular Weight510.73 g/mol
Exact Mass510.20
IUPAC Name2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccccc2C)c2cc(C)ccc2C)cc1
InChIInChI=1S/C28H34N2O3S2/c1-21-11-14-26(15-12-21)35(32,33)30(27-18-22(2)10-13-24(27)4)19-28(31)29-16-7-17-34-20-25-9-6-5-8-23(25)3/h5-6,8-15,18H,7,16-17,19-20H2,1-4H3,(H,29,31)
InChIKeyCOSNCUDLVVRPCB-UHFFFAOYSA-N
XLogP5.56
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 55.56
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-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30216468
2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30250778
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30175914
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174835
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30206601
N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126033059
2-(N-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242201
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30203029
2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126035232
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51343907
2-(3-methyl-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30217871
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 51343913

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30212193) is 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccccc2C)c2cc(C)ccc2C)cc1.
What is the InChIKey of 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is COSNCUDLVVRPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3S2/c1-21-11-14-26(15-12-21)35(32,33)30(27-18-22(2)10-13-24(27)4)19-28(31)29-16-7-17-34-20-25-9-6-5-8-23(25)3/h5-6,8-15,18H,7,16-17,19-20H2,1-4H3,(H,29,31).
What are the key properties of 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 510.73 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30212193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).