2-benzylsulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]acetamide

C24H32N4O4S2 — CID 3898052

IUPAC2-benzylsulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]acetamide
SMILESCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CSCc2ccccc2)CC1
InChIInChI=1S/C24H32N4O4S2/c1-26-9-11-27(12-10-26)23-8-7-21(34(30,31)28-13-15-32-16-14-28)17-22(23)25-24(29)19-33-18-20-5-3-2-4-6-20/h2-8,17H,9-16,18-19H2,1H3,(H,25,29)
InChIKeyCISMOKBRDJMODH-UHFFFAOYSA-N
MW504.68 g/mol
LogP2.33
Rot. Bonds8

About 2-benzylsulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]acetamide

2-benzylsulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]acetamide (PubChem CID 3898052) has the molecular formula C24H32N4O4S2 and a molecular weight of 504.68 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]acetamide
PubChem CID3898052
Molecular FormulaC24H32N4O4S2
Molecular Weight504.68 g/mol
Exact Mass504.19
IUPAC Name2-benzylsulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]acetamide
SMILESCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CSCc2ccccc2)CC1
InChIInChI=1S/C24H32N4O4S2/c1-26-9-11-27(12-10-26)23-8-7-21(34(30,31)28-13-15-32-16-14-28)17-22(23)25-24(29)19-33-18-20-5-3-2-4-6-20/h2-8,17H,9-16,18-19H2,1H3,(H,25,29)
InChIKeyCISMOKBRDJMODH-UHFFFAOYSA-N
XLogP2.33
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.68
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]acetamide (CID 3898052) is 2-benzylsulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]acetamide is CN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CSCc2ccccc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]acetamide?
The InChIKey is CISMOKBRDJMODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4S2/c1-26-9-11-27(12-10-26)23-8-7-21(34(30,31)28-13-15-32-16-14-28)17-22(23)25-24(29)19-33-18-20-5-3-2-4-6-20/h2-8,17H,9-16,18-19H2,1H3,(H,25,29).
What are the key properties of 2-benzylsulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]acetamide?
2-benzylsulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]acetamide has a molecular weight of 504.68 g/mol, XLogP of 2.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[2-(4-methylpiperazin-1-yl)-5-morpholin-4-ylsulfonylphenyl]acetamide is sourced from PubChem (CID 3898052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).