3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide

C29H41N3O6S2 — CID 18703621

IUPAC3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide
SMILESCc1ccc(Sc2ccc(S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NOC3CCCCO3)C(C)C)cc2)cc1
InChIInChI=1S/C29H41N3O6S2/c1-22(2)28(29(33)30-38-27-6-4-5-19-37-27)32(16-15-31-17-20-36-21-18-31)40(34,35)26-13-11-25(12-14-26)39-24-9-7-23(3)8-10-24/h7-14,22,27-28H,4-6,15-21H2,1-3H3,(H,30,33)
InChIKeyQKZXRFBWJFGBJK-UHFFFAOYSA-N
MW591.80 g/mol
LogP4.07
Rot. Bonds12

About 3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide

3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide (PubChem CID 18703621) has the molecular formula C29H41N3O6S2 and a molecular weight of 591.80 g/mol. Its IUPAC name is 3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide.

Molecular Properties

Compound Name3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide
PubChem CID18703621
Molecular FormulaC29H41N3O6S2
Molecular Weight591.80 g/mol
Exact Mass591.24
IUPAC Name3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide
SMILESCc1ccc(Sc2ccc(S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NOC3CCCCO3)C(C)C)cc2)cc1
InChIInChI=1S/C29H41N3O6S2/c1-22(2)28(29(33)30-38-27-6-4-5-19-37-27)32(16-15-31-17-20-36-21-18-31)40(34,35)26-13-11-25(12-14-26)39-24-9-7-23(3)8-10-24/h7-14,22,27-28H,4-6,15-21H2,1-3H3,(H,30,33)
InChIKeyQKZXRFBWJFGBJK-UHFFFAOYSA-N
XLogP4.07
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.80
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide?
The IUPAC name of 3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide (CID 18703621) is 3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide.
What is the SMILES notation for 3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide?
The canonical SMILES for 3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide is Cc1ccc(Sc2ccc(S(=O)(=O)N(CCN3CCOCC3)C(C(=O)NOC3CCCCO3)C(C)C)cc2)cc1.
What is the InChIKey of 3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide?
The InChIKey is QKZXRFBWJFGBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O6S2/c1-22(2)28(29(33)30-38-27-6-4-5-19-37-27)32(16-15-31-17-20-36-21-18-31)40(34,35)26-13-11-25(12-14-26)39-24-9-7-23(3)8-10-24/h7-14,22,27-28H,4-6,15-21H2,1-3H3,(H,30,33).
What are the key properties of 3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide?
3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide has a molecular weight of 591.80 g/mol, XLogP of 4.07, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-(4-methylphenyl)sulfanylphenyl]sulfonyl-(2-morpholin-4-ylethyl)amino]-N-(oxan-2-yloxy)butanamide is sourced from PubChem (CID 18703621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).