4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanamide

C22H30N2O5S2 — CID 15871222

IUPAC4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)
InChIKeyTWQZYQBXMVVVCY-UHFFFAOYSA-N
MW466.63 g/mol
LogP3.54
Rot. Bonds12

About 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanamide

4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanamide (PubChem CID 15871222) has the molecular formula C22H30N2O5S2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanamide.

Molecular Properties

Compound Name4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanamide
PubChem CID15871222
Molecular FormulaC22H30N2O5S2
Molecular Weight466.63 g/mol
Exact Mass466.16
IUPAC Name4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25)
InChIKeyTWQZYQBXMVVVCY-UHFFFAOYSA-N
XLogP3.54
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.63
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanamide?
The IUPAC name of 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanamide (CID 15871222) is 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanamide.
What is the SMILES notation for 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanamide?
The canonical SMILES for 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanamide is COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccccc2)C(=O)NO)cc1.
What is the InChIKey of 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanamide?
The InChIKey is TWQZYQBXMVVVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O5S2/c1-17(2)15-24(31(27,28)20-11-9-19(29-3)10-12-20)21(22(25)23-26)13-14-30-16-18-7-5-4-6-8-18/h4-12,17,21,26H,13-16H2,1-3H3,(H,23,25).
What are the key properties of 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanamide?
4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanamide has a molecular weight of 466.63 g/mol, XLogP of 3.54, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfanyl-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanamide is sourced from PubChem (CID 15871222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).