N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide

C25H27ClN2O4S2 — CID 30228980

IUPACN-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H27ClN2O4S2/c1-32-23-12-14-24(15-13-23)34(30,31)28(22-10-8-21(26)9-11-22)18-25(29)27-16-5-17-33-19-20-6-3-2-4-7-20/h2-4,6-15H,5,16-19H2,1H3,(H,27,29)
InChIKeyIPQACLCKBJGMJC-UHFFFAOYSA-N
MW519.09 g/mol
LogP4.98
Rot. Bonds12

About N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide

N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide (PubChem CID 30228980) has the molecular formula C25H27ClN2O4S2 and a molecular weight of 519.09 g/mol. Its IUPAC name is N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
PubChem CID30228980
Molecular FormulaC25H27ClN2O4S2
Molecular Weight519.09 g/mol
Exact Mass518.11
IUPAC NameN-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccccc2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H27ClN2O4S2/c1-32-23-12-14-24(15-13-23)34(30,31)28(22-10-8-21(26)9-11-22)18-25(29)27-16-5-17-33-19-20-6-3-2-4-7-20/h2-4,6-15H,5,16-19H2,1H3,(H,27,29)
InChIKeyIPQACLCKBJGMJC-UHFFFAOYSA-N
XLogP4.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.09
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43897049
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-(2-benzylsulfanylethyl)acetamide
CID 3729439
N-[3-(4-chlorophenyl)propyl]-2-(N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30226858
2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30201233
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30228923
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126031675
N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 43897203
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetamide
CID 5200887
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30205045
2-[N-(benzenesulfonyl)-4-ethylanilino]-N-(3-benzylsulfanylpropyl)acetamide
CID 30229569
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[3-(3-methoxyphenyl)propyl]acetamide
CID 30228919
N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 30228683

Frequently Asked Questions

What is the IUPAC name of N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide (CID 30228980) is N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NCCCSCc2ccccc2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
The InChIKey is IPQACLCKBJGMJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O4S2/c1-32-23-12-14-24(15-13-23)34(30,31)28(22-10-8-21(26)9-11-22)18-25(29)27-16-5-17-33-19-20-6-3-2-4-7-20/h2-4,6-15H,5,16-19H2,1H3,(H,27,29).
What are the key properties of N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide?
N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide has a molecular weight of 519.09 g/mol, XLogP of 4.98, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-benzylsulfanylpropyl)-2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 30228980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).