1-(4-tert-butylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide

C23H28Cl2N2O3S — CID 44591947

IUPAC1-(4-tert-butylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C23H28Cl2N2O3S/c1-23(2,3)18-5-8-20(9-6-18)31(29,30)27-12-10-16(11-13-27)22(28)26-15-17-4-7-19(24)14-21(17)25/h4-9,14,16H,10-13,15H2,1-3H3,(H,26,28)
InChIKeyNAORFVKQIRZIQP-UHFFFAOYSA-N
MW483.46 g/mol
LogP5.01
Rot. Bonds5

About 1-(4-tert-butylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide

1-(4-tert-butylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide (PubChem CID 44591947) has the molecular formula C23H28Cl2N2O3S and a molecular weight of 483.46 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
PubChem CID44591947
Molecular FormulaC23H28Cl2N2O3S
Molecular Weight483.46 g/mol
Exact Mass482.12
IUPAC Name1-(4-tert-butylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1
InChIInChI=1S/C23H28Cl2N2O3S/c1-23(2,3)18-5-8-20(9-6-18)31(29,30)27-12-10-16(11-13-27)22(28)26-15-17-4-7-19(24)14-21(17)25/h4-9,14,16H,10-13,15H2,1-3H3,(H,26,28)
InChIKeyNAORFVKQIRZIQP-UHFFFAOYSA-N
XLogP5.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-tert-butylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide (CID 44591947) is 1-(4-tert-butylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-tert-butylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-tert-butylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide is CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccc(Cl)cc3Cl)CC2)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide?
The InChIKey is NAORFVKQIRZIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O3S/c1-23(2,3)18-5-8-20(9-6-18)31(29,30)27-12-10-16(11-13-27)22(28)26-15-17-4-7-19(24)14-21(17)25/h4-9,14,16H,10-13,15H2,1-3H3,(H,26,28).
What are the key properties of 1-(4-tert-butylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide?
1-(4-tert-butylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide has a molecular weight of 483.46 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)sulfonyl-N-[(2,4-dichlorophenyl)methyl]piperidine-4-carboxamide is sourced from PubChem (CID 44591947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).