1-(2,5-dimethylphenyl)sulfonyl-N-[(E)-1-[4-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide

C29H34N4O4S2 — CID 17126482

IUPAC1-(2,5-dimethylphenyl)sulfonyl-N-[(E)-1-[4-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide
SMILESCCc1cc(C(=O)Nc2ccc(/C(C)=N/NC(=O)C3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cc2)cs1
InChIInChI=1S/C29H34N4O4S2/c1-5-26-17-24(18-38-26)28(34)30-25-10-8-22(9-11-25)21(4)31-32-29(35)23-12-14-33(15-13-23)39(36,37)27-16-19(2)6-7-20(27)3/h6-11,16-18,23H,5,12-15H2,1-4H3,(H,30,34)(H,32,35)/b31-21+
InChIKeyGXCJXYIFHABMSN-NJZRLIGZSA-N
MW566.75 g/mol
LogP5.12
Rot. Bonds8

About 1-(2,5-dimethylphenyl)sulfonyl-N-[(E)-1-[4-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide

1-(2,5-dimethylphenyl)sulfonyl-N-[(E)-1-[4-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide (PubChem CID 17126482) has the molecular formula C29H34N4O4S2 and a molecular weight of 566.75 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-N-[(E)-1-[4-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-N-[(E)-1-[4-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide
PubChem CID17126482
Molecular FormulaC29H34N4O4S2
Molecular Weight566.75 g/mol
Exact Mass566.20
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-N-[(E)-1-[4-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide
SMILESCCc1cc(C(=O)Nc2ccc(/C(C)=N/NC(=O)C3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cc2)cs1
InChIInChI=1S/C29H34N4O4S2/c1-5-26-17-24(18-38-26)28(34)30-25-10-8-22(9-11-25)21(4)31-32-29(35)23-12-14-33(15-13-23)39(36,37)27-16-19(2)6-7-20(27)3/h6-11,16-18,23H,5,12-15H2,1-4H3,(H,30,34)(H,32,35)/b31-21+
InChIKeyGXCJXYIFHABMSN-NJZRLIGZSA-N
XLogP5.12
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.75
LogP ≤ 55.12
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

N-[1-[3-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]-1-(2,4,6-trimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 171316398
1-(2,4-dimethylphenyl)sulfonyl-N-[1-[4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)phenyl]ethylideneamino]piperidine-4-carboxamide
CID 171316407
1-(2,5-dimethylphenyl)sulfonyl-N-ethylpiperidine-4-carboxamide
CID 27234823
1-(2,5-dimethylphenyl)sulfonyl-N-(5-ethyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 27234855
ethyl 4-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 26253148
N-(4-cyanophenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 113008844
1-(2,4-dimethylphenyl)sulfonyl-N-[4-(methylcarbamoyl)phenyl]piperidine-4-carboxamide
CID 24687024
1-(2,5-dimethylphenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 27240838
N-(3,4-dimethylphenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915423
N-[1-[4-[[2-(4-chlorophenoxy)acetyl]amino]phenyl]ethylideneamino]-1-(2,5-dichlorophenyl)sulfonylpiperidine-4-carboxamide
CID 171316402
N-(4-acetamidophenyl)-1-(2,5-dimethylphenyl)sulfonylpiperidine-3-carboxamide
CID 133254979
N-(4-acetylphenyl)-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 3319153

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-N-[(E)-1-[4-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-N-[(E)-1-[4-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide (CID 17126482) is 1-(2,5-dimethylphenyl)sulfonyl-N-[(E)-1-[4-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-N-[(E)-1-[4-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-N-[(E)-1-[4-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide is CCc1cc(C(=O)Nc2ccc(/C(C)=N/NC(=O)C3CCN(S(=O)(=O)c4cc(C)ccc4C)CC3)cc2)cs1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-N-[(E)-1-[4-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide?
The InChIKey is GXCJXYIFHABMSN-NJZRLIGZSA-N. The full InChI is InChI=1S/C29H34N4O4S2/c1-5-26-17-24(18-38-26)28(34)30-25-10-8-22(9-11-25)21(4)31-32-29(35)23-12-14-33(15-13-23)39(36,37)27-16-19(2)6-7-20(27)3/h6-11,16-18,23H,5,12-15H2,1-4H3,(H,30,34)(H,32,35)/b31-21+.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-N-[(E)-1-[4-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide?
1-(2,5-dimethylphenyl)sulfonyl-N-[(E)-1-[4-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide has a molecular weight of 566.75 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-N-[(E)-1-[4-[(5-ethylthiophene-3-carbonyl)amino]phenyl]ethylideneamino]piperidine-4-carboxamide is sourced from PubChem (CID 17126482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).