N-[1-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide

C28H27Cl3N4O5S — CID 171316402

IUPACN-[1-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(=NNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H27Cl3N4O5S/c1-18(19-2-7-23(8-3-19)32-27(36)17-40-24-9-4-21(29)5-10-24)33-34-28(37)20-12-14-35(15-13-20)41(38,39)26-16-22(30)6-11-25(26)31/h2-11,16,20H,12-15,17H2,1H3,(H,32,36)(H,34,37)
InChIKeyWAGPTWBKVAMFST-UHFFFAOYSA-N
MW637.97 g/mol
LogP5.61
Rot. Bonds9

About N-[1-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide

N-[1-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 171316402) has the molecular formula C28H27Cl3N4O5S and a molecular weight of 637.97 g/mol. Its IUPAC name is N-[1-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
PubChem CID171316402
Molecular FormulaC28H27Cl3N4O5S
Molecular Weight637.97 g/mol
Exact Mass636.08
IUPAC NameN-[1-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(=NNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H27Cl3N4O5S/c1-18(19-2-7-23(8-3-19)32-27(36)17-40-24-9-4-21(29)5-10-24)33-34-28(37)20-12-14-35(15-13-20)41(38,39)26-16-22(30)6-11-25(26)31/h2-11,16,20H,12-15,17H2,1H3,(H,32,36)(H,34,37)
InChIKeyWAGPTWBKVAMFST-UHFFFAOYSA-N
XLogP5.61
TPSA117.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.97
LogP ≤ 55.61
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[1-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide (CID 171316402) is N-[1-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide is CC(=NNC(=O)C1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1)c1ccc(NC(=O)COc2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[1-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is WAGPTWBKVAMFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl3N4O5S/c1-18(19-2-7-23(8-3-19)32-27(36)17-40-24-9-4-21(29)5-10-24)33-34-28(37)20-12-14-35(15-13-20)41(38,39)26-16-22(30)6-11-25(26)31/h2-11,16,20H,12-15,17H2,1H3,(H,32,36)(H,34,37).
What are the key properties of N-[1-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide?
N-[1-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 637.97 g/mol, XLogP of 5.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 171316402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).