2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclopentylideneamino)acetamide

C20H22ClN3O4S — CID 1105794

IUPAC2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclopentylideneamino)acetamide
SMILESCOc1ccc(N(CC(=O)NN=C2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C20H22ClN3O4S/c1-28-19-12-11-16(13-18(19)21)24(29(26,27)17-9-3-2-4-10-17)14-20(25)23-22-15-7-5-6-8-15/h2-4,9-13H,5-8,14H2,1H3,(H,23,25)
InChIKeyYBJVWTXWUGBPLW-UHFFFAOYSA-N
MW435.93 g/mol
LogP3.59
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclopentylideneamino)acetamide

2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclopentylideneamino)acetamide (PubChem CID 1105794) has the molecular formula C20H22ClN3O4S and a molecular weight of 435.93 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclopentylideneamino)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclopentylideneamino)acetamide
PubChem CID1105794
Molecular FormulaC20H22ClN3O4S
Molecular Weight435.93 g/mol
Exact Mass435.10
IUPAC Name2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclopentylideneamino)acetamide
SMILESCOc1ccc(N(CC(=O)NN=C2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl
InChIInChI=1S/C20H22ClN3O4S/c1-28-19-12-11-16(13-18(19)21)24(29(26,27)17-9-3-2-4-10-17)14-20(25)23-22-15-7-5-6-8-15/h2-4,9-13H,5-8,14H2,1H3,(H,23,25)
InChIKeyYBJVWTXWUGBPLW-UHFFFAOYSA-N
XLogP3.59
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclopentylideneamino)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclopentylideneamino)acetamide (CID 1105794) is 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclopentylideneamino)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclopentylideneamino)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclopentylideneamino)acetamide is COc1ccc(N(CC(=O)NN=C2CCCC2)S(=O)(=O)c2ccccc2)cc1Cl.
What is the InChIKey of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclopentylideneamino)acetamide?
The InChIKey is YBJVWTXWUGBPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O4S/c1-28-19-12-11-16(13-18(19)21)24(29(26,27)17-9-3-2-4-10-17)14-20(25)23-22-15-7-5-6-8-15/h2-4,9-13H,5-8,14H2,1H3,(H,23,25).
What are the key properties of 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclopentylideneamino)acetamide?
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclopentylideneamino)acetamide has a molecular weight of 435.93 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(cyclopentylideneamino)acetamide is sourced from PubChem (CID 1105794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).