N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]butane-1-sulfonamide

C22H31ClN4O2S — CID 58101310

IUPACN-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCCn1cc2c(n1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIInChI=1S/C22H31ClN4O2S/c1-2-3-15-30(28,29)25-13-14-27-16-17-9-12-24-21(20(17)26-27)22(10-4-11-22)18-5-7-19(23)8-6-18/h5-8,16,21,24-25H,2-4,9-15H2,1H3
InChIKeyPCKPQEXTEZIPQD-UHFFFAOYSA-N
MW451.04 g/mol
LogP3.56
Rot. Bonds9

About N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]butane-1-sulfonamide

N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]butane-1-sulfonamide (PubChem CID 58101310) has the molecular formula C22H31ClN4O2S and a molecular weight of 451.04 g/mol. Its IUPAC name is N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]butane-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]butane-1-sulfonamide
PubChem CID58101310
Molecular FormulaC22H31ClN4O2S
Molecular Weight451.04 g/mol
Exact Mass450.19
IUPAC NameN-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]butane-1-sulfonamide
SMILESCCCCS(=O)(=O)NCCn1cc2c(n1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2
InChIInChI=1S/C22H31ClN4O2S/c1-2-3-15-30(28,29)25-13-14-27-16-17-9-12-24-21(20(17)26-27)22(10-4-11-22)18-5-7-19(23)8-6-18/h5-8,16,21,24-25H,2-4,9-15H2,1H3
InChIKeyPCKPQEXTEZIPQD-UHFFFAOYSA-N
XLogP3.56
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.04
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]butane-1-sulfonamide?
The IUPAC name of N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]butane-1-sulfonamide (CID 58101310) is N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]butane-1-sulfonamide.
What is the SMILES notation for N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]butane-1-sulfonamide?
The canonical SMILES for N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]butane-1-sulfonamide is CCCCS(=O)(=O)NCCn1cc2c(n1)C(C1(c3ccc(Cl)cc3)CCC1)NCC2.
What is the InChIKey of N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]butane-1-sulfonamide?
The InChIKey is PCKPQEXTEZIPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClN4O2S/c1-2-3-15-30(28,29)25-13-14-27-16-17-9-12-24-21(20(17)26-27)22(10-4-11-22)18-5-7-19(23)8-6-18/h5-8,16,21,24-25H,2-4,9-15H2,1H3.
What are the key properties of N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]butane-1-sulfonamide?
N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]butane-1-sulfonamide has a molecular weight of 451.04 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[7-[1-(4-chlorophenyl)cyclobutyl]-4,5,6,7-tetrahydropyrazolo[3,4-c]pyridin-2-yl]ethyl]butane-1-sulfonamide is sourced from PubChem (CID 58101310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).