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

C27H31N3O6S2 — CID 10896986

IUPAC2-[[2-(benzylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-4-benzylsulfanyl-N-hydroxybutanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C27H31N3O6S2/c1-36-23-12-14-24(15-13-23)38(34,35)30(19-26(31)28-18-21-8-4-2-5-9-21)25(27(32)29-33)16-17-37-20-22-10-6-3-7-11-22/h2-15,25,33H,16-20H2,1H3,(H,28,31)(H,29,32)
InChIKeyMAOGHLYYLNCNCI-UHFFFAOYSA-N
MW557.69 g/mol
LogP3.20
Rot. Bonds14

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

2-[[2-(benzylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-4-benzylsulfanyl-N-hydroxybutanamide (PubChem CID 10896986) has the molecular formula C27H31N3O6S2 and a molecular weight of 557.69 g/mol. Its IUPAC name is 2-[[2-(benzylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-4-benzylsulfanyl-N-hydroxybutanamide.

Molecular Properties

Compound Name2-[[2-(benzylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-4-benzylsulfanyl-N-hydroxybutanamide
PubChem CID10896986
Molecular FormulaC27H31N3O6S2
Molecular Weight557.69 g/mol
Exact Mass557.17
IUPAC Name2-[[2-(benzylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-4-benzylsulfanyl-N-hydroxybutanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C27H31N3O6S2/c1-36-23-12-14-24(15-13-23)38(34,35)30(19-26(31)28-18-21-8-4-2-5-9-21)25(27(32)29-33)16-17-37-20-22-10-6-3-7-11-22/h2-15,25,33H,16-20H2,1H3,(H,28,31)(H,29,32)
InChIKeyMAOGHLYYLNCNCI-UHFFFAOYSA-N
XLogP3.20
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

1-Benzyl-3-(4-Methoxy-Benzenesulfonyl)-6-Oxo-Hexahydro-Pyrimidine-4-Carboxylic Acid Hydroxyamide
CID 445018
(R)-2-(N-Benzyl-4-methoxyphenylsulfonamido)-N-hydroxy-3-methylbutanamide
CID 9821883
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-2-phenylacetamide
CID 10502537
MMP-3 Inhibitor VIII
CID 10549329
2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-4-(morpholin-4-yl)butanamide
CID 10552056
N-hydroxy-2-[(4-methoxybenzene)(2-phenylethyl)sulfonamido]acetamide
CID 10570770
N-hydroxy-2-[[4-methoxybenzenesulfonyl](benzyl)amino]acetamide
CID 10594000
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxypropanamide
CID 10594938
2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-3,3-dimethylbutanamide
CID 10621353
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-4,4-dimethylpentanamide
CID 10645799
N-hydroxy-2-[[4-methoxybenzenesulfonyl](4-methoxybenzyl)amino]acetamide
CID 10691191
(2R)-2-[benzyl(4-methoxybenzene)sulfonamido]-N-hydroxy-4-(methylsulfanyl)butanamide
CID 10693625

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-4-benzylsulfanyl-N-hydroxybutanamide?
The IUPAC name of 2-[[2-(benzylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-4-benzylsulfanyl-N-hydroxybutanamide (CID 10896986) is 2-[[2-(benzylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-4-benzylsulfanyl-N-hydroxybutanamide.
What is the SMILES notation for 2-[[2-(benzylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-4-benzylsulfanyl-N-hydroxybutanamide?
The canonical SMILES for 2-[[2-(benzylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-4-benzylsulfanyl-N-hydroxybutanamide is COc1ccc(S(=O)(=O)N(CC(=O)NCc2ccccc2)C(CCSCc2ccccc2)C(=O)NO)cc1.
What is the InChIKey of 2-[[2-(benzylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-4-benzylsulfanyl-N-hydroxybutanamide?
The InChIKey is MAOGHLYYLNCNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O6S2/c1-36-23-12-14-24(15-13-23)38(34,35)30(19-26(31)28-18-21-8-4-2-5-9-21)25(27(32)29-33)16-17-37-20-22-10-6-3-7-11-22/h2-15,25,33H,16-20H2,1H3,(H,28,31)(H,29,32).
What are the key properties of 2-[[2-(benzylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-4-benzylsulfanyl-N-hydroxybutanamide?
2-[[2-(benzylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-4-benzylsulfanyl-N-hydroxybutanamide has a molecular weight of 557.69 g/mol, XLogP of 3.20, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzylamino)-2-oxoethyl]-(4-methoxyphenyl)sulfonylamino]-4-benzylsulfanyl-N-hydroxybutanamide is sourced from PubChem (CID 10896986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).