2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

C31H30N4O5S — CID 45374174

IUPAC2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
SMILESO=C(COc1ccc(/C=N\NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1)NCc1ccccc1
InChIInChI=1S/C31H30N4O5S/c36-30(23-35(22-27-12-6-2-7-13-27)41(38,39)29-14-8-3-9-15-29)34-33-21-26-16-18-28(19-17-26)40-24-31(37)32-20-25-10-4-1-5-11-25/h1-19,21H,20,22-24H2,(H,32,37)(H,34,36)/b33-21-
InChIKeyVGCFKSVVUHJRAI-HWIUFGAZSA-N
MW570.67 g/mol
LogP3.72
Rot. Bonds13

About 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide

2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (PubChem CID 45374174) has the molecular formula C31H30N4O5S and a molecular weight of 570.67 g/mol. Its IUPAC name is 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
PubChem CID45374174
Molecular FormulaC31H30N4O5S
Molecular Weight570.67 g/mol
Exact Mass570.19
IUPAC Name2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
SMILESO=C(COc1ccc(/C=N\NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1)NCc1ccccc1
InChIInChI=1S/C31H30N4O5S/c36-30(23-35(22-27-12-6-2-7-13-27)41(38,39)29-14-8-3-9-15-29)34-33-21-26-16-18-28(19-17-26)40-24-31(37)32-20-25-10-4-1-5-11-25/h1-19,21H,20,22-24H2,(H,32,37)(H,34,36)/b33-21-
InChIKeyVGCFKSVVUHJRAI-HWIUFGAZSA-N
XLogP3.72
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[benzenesulfonyl(benzyl)amino]-N-[(E)-[4-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethoxy]phenyl]methylideneamino]acetamide
CID 98063648
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 6060424
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126002407
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126004083
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 126192310
N-benzyl-N'-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 94832350
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 99677227
2-[(4-acetamidophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 99653408
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-bromophenyl)methylideneamino]acetamide
CID 98106971
2-[benzenesulfonyl(furan-2-ylmethyl)amino]-N-[(Z)-(4-ethoxyphenyl)methylideneamino]acetamide
CID 94847262
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(E)-(4-hydroxyphenyl)methylideneamino]acetamide
CID 136742007
N-[(E)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 98100472

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The IUPAC name of 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide (CID 45374174) is 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide.
What is the SMILES notation for 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The canonical SMILES for 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is O=C(COc1ccc(/C=N\NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1)NCc1ccccc1.
What is the InChIKey of 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
The InChIKey is VGCFKSVVUHJRAI-HWIUFGAZSA-N. The full InChI is InChI=1S/C31H30N4O5S/c36-30(23-35(22-27-12-6-2-7-13-27)41(38,39)29-14-8-3-9-15-29)34-33-21-26-16-18-28(19-17-26)40-24-31(37)32-20-25-10-4-1-5-11-25/h1-19,21H,20,22-24H2,(H,32,37)(H,34,36)/b33-21-.
What are the key properties of 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide?
2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide has a molecular weight of 570.67 g/mol, XLogP of 3.72, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-[4-[2-(benzylamino)-2-oxoethoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 45374174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).