N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

C27H31ClN2O4S3 — CID 43898922

IUPACN-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)NCCCSCc1cccc(Cl)c1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C27H31ClN2O4S3/c1-3-34-26-11-5-4-10-25(26)30(37(32,33)24-14-12-23(35-2)13-15-24)19-27(31)29-16-7-17-36-20-21-8-6-9-22(28)18-21/h4-6,8-15,18H,3,7,16-17,19-20H2,1-2H3,(H,29,31)
InChIKeyJVDVRZVNVOVZTA-UHFFFAOYSA-N
MW579.21 g/mol
LogP6.10
Rot. Bonds14

About N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide

N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (PubChem CID 43898922) has the molecular formula C27H31ClN2O4S3 and a molecular weight of 579.21 g/mol. Its IUPAC name is N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
PubChem CID43898922
Molecular FormulaC27H31ClN2O4S3
Molecular Weight579.21 g/mol
Exact Mass578.11
IUPAC NameN-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
SMILESCCOc1ccccc1N(CC(=O)NCCCSCc1cccc(Cl)c1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C27H31ClN2O4S3/c1-3-34-26-11-5-4-10-25(26)30(37(32,33)24-14-12-23(35-2)13-15-24)19-27(31)29-16-7-17-36-20-21-8-6-9-22(28)18-21/h4-6,8-15,18H,3,7,16-17,19-20H2,1-2H3,(H,29,31)
InChIKeyJVDVRZVNVOVZTA-UHFFFAOYSA-N
XLogP6.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.21
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 3552584
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343407
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 4001099
N-[3-(4-chlorophenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43898903
(2S)-N-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 100555177
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30250186
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43892502
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methoxyphenyl)methyl]acetamide
CID 53280258
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-prop-2-enylacetamide
CID 53280295
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30203029
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetamide
CID 126175196
2-(2-chloro-N-methylsulfonylanilino)-N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219561

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The IUPAC name of N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide (CID 43898922) is N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide.
What is the SMILES notation for N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The canonical SMILES for N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is CCOc1ccccc1N(CC(=O)NCCCSCc1cccc(Cl)c1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
The InChIKey is JVDVRZVNVOVZTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O4S3/c1-3-34-26-11-5-4-10-25(26)30(37(32,33)24-14-12-23(35-2)13-15-24)19-27(31)29-16-7-17-36-20-21-8-6-9-22(28)18-21/h4-6,8-15,18H,3,7,16-17,19-20H2,1-2H3,(H,29,31).
What are the key properties of N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide?
N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide has a molecular weight of 579.21 g/mol, XLogP of 6.10, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chlorophenyl)methylsulfanyl]propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 43898922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).