4-benzylsulfanyl-2-[[2-(dipyridin-2-ylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide

C31H33N5O6S2 — CID 10054852

IUPAC4-benzylsulfanyl-2-[[2-(dipyridin-2-ylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccn2)c2ccccn2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C31H33N5O6S2/c1-42-24-13-15-25(16-14-24)44(40,41)36(28(31(38)35-39)17-20-43-22-23-9-3-2-4-10-23)21-29(37)34-30(26-11-5-7-18-32-26)27-12-6-8-19-33-27/h2-16,18-19,28,30,39H,17,20-22H2,1H3,(H,34,37)(H,35,38)
InChIKeySWRNCXLTVBBIMK-UHFFFAOYSA-N
MW635.77 g/mol
LogP3.58
Rot. Bonds15

About 4-benzylsulfanyl-2-[[2-(dipyridin-2-ylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide

4-benzylsulfanyl-2-[[2-(dipyridin-2-ylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide (PubChem CID 10054852) has the molecular formula C31H33N5O6S2 and a molecular weight of 635.77 g/mol. Its IUPAC name is 4-benzylsulfanyl-2-[[2-(dipyridin-2-ylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide.

Molecular Properties

Compound Name4-benzylsulfanyl-2-[[2-(dipyridin-2-ylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide
PubChem CID10054852
Molecular FormulaC31H33N5O6S2
Molecular Weight635.77 g/mol
Exact Mass635.19
IUPAC Name4-benzylsulfanyl-2-[[2-(dipyridin-2-ylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccn2)c2ccccn2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C31H33N5O6S2/c1-42-24-13-15-25(16-14-24)44(40,41)36(28(31(38)35-39)17-20-43-22-23-9-3-2-4-10-23)21-29(37)34-30(26-11-5-7-18-32-26)27-12-6-8-19-33-27/h2-16,18-19,28,30,39H,17,20-22H2,1H3,(H,34,37)(H,35,38)
InChIKeySWRNCXLTVBBIMK-UHFFFAOYSA-N
XLogP3.58
TPSA150.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.77
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfanyl-2-[[2-(dipyridin-2-ylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide?
The IUPAC name of 4-benzylsulfanyl-2-[[2-(dipyridin-2-ylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide (CID 10054852) is 4-benzylsulfanyl-2-[[2-(dipyridin-2-ylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide.
What is the SMILES notation for 4-benzylsulfanyl-2-[[2-(dipyridin-2-ylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide?
The canonical SMILES for 4-benzylsulfanyl-2-[[2-(dipyridin-2-ylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide is COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccn2)c2ccccn2)C(CCSCc2ccccc2)C(=O)NO)cc1.
What is the InChIKey of 4-benzylsulfanyl-2-[[2-(dipyridin-2-ylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide?
The InChIKey is SWRNCXLTVBBIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O6S2/c1-42-24-13-15-25(16-14-24)44(40,41)36(28(31(38)35-39)17-20-43-22-23-9-3-2-4-10-23)21-29(37)34-30(26-11-5-7-18-32-26)27-12-6-8-19-33-27/h2-16,18-19,28,30,39H,17,20-22H2,1H3,(H,34,37)(H,35,38).
What are the key properties of 4-benzylsulfanyl-2-[[2-(dipyridin-2-ylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide?
4-benzylsulfanyl-2-[[2-(dipyridin-2-ylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide has a molecular weight of 635.77 g/mol, XLogP of 3.58, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-2-[[2-(dipyridin-2-ylmethylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-N-hydroxybutanamide is sourced from PubChem (CID 10054852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).