tert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate

C30H37ClN4O4S — CID 59446723

IUPACtert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate
SMILESCN(C)S(=O)(=O)n1ncc(-c2ccc(C3(c4ccc(Cl)cc4)CCN(C(=O)OC(C)(C)C)CC3)cc2)c1C1CC1
InChIInChI=1S/C30H37ClN4O4S/c1-29(2,3)39-28(36)34-18-16-30(17-19-34,24-12-14-25(31)15-13-24)23-10-8-21(9-11-23)26-20-32-35(27(26)22-6-7-22)40(37,38)33(4)5/h8-15,20,22H,6-7,16-19H2,1-5H3
InChIKeyLUABFGJUQSEUHN-UHFFFAOYSA-N
MW585.17 g/mol
LogP6.05
Rot. Bonds6

About tert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate

tert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate (PubChem CID 59446723) has the molecular formula C30H37ClN4O4S and a molecular weight of 585.17 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate
PubChem CID59446723
Molecular FormulaC30H37ClN4O4S
Molecular Weight585.17 g/mol
Exact Mass584.22
IUPAC Nametert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate
SMILESCN(C)S(=O)(=O)n1ncc(-c2ccc(C3(c4ccc(Cl)cc4)CCN(C(=O)OC(C)(C)C)CC3)cc2)c1C1CC1
InChIInChI=1S/C30H37ClN4O4S/c1-29(2,3)39-28(36)34-18-16-30(17-19-34,24-12-14-25(31)15-13-24)23-10-8-21(9-11-23)26-20-32-35(27(26)22-6-7-22)40(37,38)33(4)5/h8-15,20,22H,6-7,16-19H2,1-5H3
InChIKeyLUABFGJUQSEUHN-UHFFFAOYSA-N
XLogP6.05
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.17
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate with MolForge

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Related Compounds

[4-[4-(4-chlorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]phenyl]boronic acid
CID 16658019
tert-butyl 4-(4-chloro-N-methylanilino)piperidine-1-carboxylate
CID 169123222
tert-butyl 4-(4-chlorophenyl)-3-ethyl-4-hydroxypiperidine-1-carboxylate
CID 66757895
tert-butyl 4-(4-chlorophenyl)-4-methoxy-3-oxopiperidine-1-carboxylate
CID 66758561
tert-butyl 4-[[2-(4-chlorophenyl)phenyl]methyl]-4-methoxypiperidine-1-carboxylate
CID 67126823
tert-butyl (1R,6S)-6-(4-chlorophenyl)-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124561978
tert-butyl 4-[5,6-bis(4-chlorophenyl)pyrazin-2-yl]piperidine-1-carboxylate
CID 58851926
tert-butyl 4-[6-(4-chlorophenyl)-5-(dimethylamino)pyrazin-2-yl]piperazine-1-carboxylate
CID 58851995
tert-butyl 4-(4-chlorophenyl)-4-(propan-2-ylsulfinylamino)piperidine-1-carboxylate
CID 71512172
tert-butyl 2-(3-chloro-2-cyclopropylphenyl)-1-oxa-6-azaspiro[2.5]octane-6-carboxylate
CID 171831455
tert-butyl 4-(aminomethyl)-4-(4-chlorophenyl)piperidine-1-carboxylate;4-[1-(4-chlorophenyl)cyclohexyl]butan-2-one
CID 160917447
tert-butyl (3S)-3-(4-chlorophenyl)-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 70883065

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate (CID 59446723) is tert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate is CN(C)S(=O)(=O)n1ncc(-c2ccc(C3(c4ccc(Cl)cc4)CCN(C(=O)OC(C)(C)C)CC3)cc2)c1C1CC1.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate?
The InChIKey is LUABFGJUQSEUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O4S/c1-29(2,3)39-28(36)34-18-16-30(17-19-34,24-12-14-25(31)15-13-24)23-10-8-21(9-11-23)26-20-32-35(27(26)22-6-7-22)40(37,38)33(4)5/h8-15,20,22H,6-7,16-19H2,1-5H3.
What are the key properties of tert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate?
tert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate has a molecular weight of 585.17 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-4-[4-[5-cyclopropyl-1-(dimethylsulfamoyl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 59446723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).