2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide

C29H32N4O6S — CID 98063648

IUPAC2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
SMILESO=C(COc1ccc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C29H32N4O6S/c34-28(21-33(20-24-8-3-1-4-9-24)40(36,37)27-11-5-2-6-12-27)32-31-18-23-13-15-25(16-14-23)39-22-29(35)30-19-26-10-7-17-38-26/h1-6,8-9,11-16,18,26H,7,10,17,19-22H2,(H,30,35)(H,32,34)/b31-18+/t26-/m0/s1
InChIKeyMGDKVLWGJVHDFC-IAEWTUJKSA-N
MW564.66 g/mol
LogP2.70
Rot. Bonds13

About 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide

2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide (PubChem CID 98063648) has the molecular formula C29H32N4O6S and a molecular weight of 564.66 g/mol. Its IUPAC name is 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
PubChem CID98063648
Molecular FormulaC29H32N4O6S
Molecular Weight564.66 g/mol
Exact Mass564.20
IUPAC Name2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
SMILESO=C(COc1ccc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1)NC[C@@H]1CCCO1
InChIInChI=1S/C29H32N4O6S/c34-28(21-33(20-24-8-3-1-4-9-24)40(36,37)27-11-5-2-6-12-27)32-31-18-23-13-15-25(16-14-23)39-22-29(35)30-19-26-10-7-17-38-26/h1-6,8-9,11-16,18,26H,7,10,17,19-22H2,(H,30,35)(H,32,34)/b31-18+/t26-/m0/s1
InChIKeyMGDKVLWGJVHDFC-IAEWTUJKSA-N
XLogP2.70
TPSA126.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.66
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
CID 124539686
2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 45374174
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
CID 124631544
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
CID 124631543
2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]methylideneamino]acetamide
CID 43881252
N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[(Z)-[(2-pyrimidin-2-ylsulfanylacetyl)hydrazinylidene]methyl]phenoxy]acetamide
CID 27191296
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 40565110
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1109412
2-[benzenesulfonyl-[(4-bromophenyl)methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1276393
2-methyl-N-[(E)-[4-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]propanamide
CID 96842722
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6060424
N'-[(Z)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]-N-[(1R)-1-phenylethyl]oxamide
CID 94832397

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide (CID 98063648) is 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide is O=C(COc1ccc(/C=N/NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1)NC[C@@H]1CCCO1.
What is the InChIKey of 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide?
The InChIKey is MGDKVLWGJVHDFC-IAEWTUJKSA-N. The full InChI is InChI=1S/C29H32N4O6S/c34-28(21-33(20-24-8-3-1-4-9-24)40(36,37)27-11-5-2-6-12-27)32-31-18-23-13-15-25(16-14-23)39-22-29(35)30-19-26-10-7-17-38-26/h1-6,8-9,11-16,18,26H,7,10,17,19-22H2,(H,30,35)(H,32,34)/b31-18+/t26-/m0/s1.
What are the key properties of 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide?
2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 564.66 g/mol, XLogP of 2.70, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 98063648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).