4-(tert-butylsulfonylamino)-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]piperidine-1-carboxamide

C25H40ClN3O3S — CID 20629301

IUPAC4-(tert-butylsulfonylamino)-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]piperidine-1-carboxamide
SMILESCC(C)CC(NC(=O)N1CCC(NS(=O)(=O)C(C)(C)C)CC1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H40ClN3O3S/c1-18(2)17-22(25(13-6-14-25)19-7-9-20(26)10-8-19)27-23(30)29-15-11-21(12-16-29)28-33(31,32)24(3,4)5/h7-10,18,21-22,28H,6,11-17H2,1-5H3,(H,27,30)
InChIKeyRQGKPCFFCHPAPA-UHFFFAOYSA-N
MW498.13 g/mol
LogP5.07
Rot. Bonds7

About 4-(tert-butylsulfonylamino)-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]piperidine-1-carboxamide

4-(tert-butylsulfonylamino)-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]piperidine-1-carboxamide (PubChem CID 20629301) has the molecular formula C25H40ClN3O3S and a molecular weight of 498.13 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]piperidine-1-carboxamide
PubChem CID20629301
Molecular FormulaC25H40ClN3O3S
Molecular Weight498.13 g/mol
Exact Mass497.25
IUPAC Name4-(tert-butylsulfonylamino)-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]piperidine-1-carboxamide
SMILESCC(C)CC(NC(=O)N1CCC(NS(=O)(=O)C(C)(C)C)CC1)C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C25H40ClN3O3S/c1-18(2)17-22(25(13-6-14-25)19-7-9-20(26)10-8-19)27-23(30)29-15-11-21(12-16-29)28-33(31,32)24(3,4)5/h7-10,18,21-22,28H,6,11-17H2,1-5H3,(H,27,30)
InChIKeyRQGKPCFFCHPAPA-UHFFFAOYSA-N
XLogP5.07
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.13
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]piperidine-1-carboxamide?
The IUPAC name of 4-(tert-butylsulfonylamino)-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]piperidine-1-carboxamide (CID 20629301) is 4-(tert-butylsulfonylamino)-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]piperidine-1-carboxamide is CC(C)CC(NC(=O)N1CCC(NS(=O)(=O)C(C)(C)C)CC1)C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 4-(tert-butylsulfonylamino)-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]piperidine-1-carboxamide?
The InChIKey is RQGKPCFFCHPAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40ClN3O3S/c1-18(2)17-22(25(13-6-14-25)19-7-9-20(26)10-8-19)27-23(30)29-15-11-21(12-16-29)28-33(31,32)24(3,4)5/h7-10,18,21-22,28H,6,11-17H2,1-5H3,(H,27,30).
What are the key properties of 4-(tert-butylsulfonylamino)-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]piperidine-1-carboxamide?
4-(tert-butylsulfonylamino)-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]piperidine-1-carboxamide has a molecular weight of 498.13 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylamino)-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]piperidine-1-carboxamide is sourced from PubChem (CID 20629301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).