2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide

C26H29ClN2O3S2 — CID 30206601

IUPAC2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccccc1CSCCCNC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H29ClN2O3S2/c1-20-9-6-7-10-22(20)19-33-16-8-15-28-26(30)18-29(25-14-13-23(27)17-21(25)2)34(31,32)24-11-4-3-5-12-24/h3-7,9-14,17H,8,15-16,18-19H2,1-2H3,(H,28,30)
InChIKeyPBORYDUBTNCPIE-UHFFFAOYSA-N
MW517.12 g/mol
LogP5.59
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide

2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30206601) has the molecular formula C26H29ClN2O3S2 and a molecular weight of 517.12 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30206601
Molecular FormulaC26H29ClN2O3S2
Molecular Weight517.12 g/mol
Exact Mass516.13
IUPAC Name2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCc1ccccc1CSCCCNC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H29ClN2O3S2/c1-20-9-6-7-10-22(20)19-33-16-8-15-28-26(30)18-29(25-14-13-23(27)17-21(25)2)34(31,32)24-11-4-3-5-12-24/h3-7,9-14,17H,8,15-16,18-19H2,1-2H3,(H,28,30)
InChIKeyPBORYDUBTNCPIE-UHFFFAOYSA-N
XLogP5.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.12
LogP ≤ 55.59
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-(4-chlorophenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242201
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126034408
2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51344534
2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30212193
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30203029
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174835
N-(3-benzylsulfanylpropyl)-2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetamide
CID 30222620
2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30207040
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30201358
2-[N-(benzenesulfonyl)-2-methylanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 2899413

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30206601) is 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide is Cc1ccccc1CSCCCNC(=O)CN(c1ccc(Cl)cc1C)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is PBORYDUBTNCPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3S2/c1-20-9-6-7-10-22(20)19-33-16-8-15-28-26(30)18-29(25-14-13-23(27)17-21(25)2)34(31,32)24-11-4-3-5-12-24/h3-7,9-14,17H,8,15-16,18-19H2,1-2H3,(H,28,30).
What are the key properties of 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 517.12 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30206601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).