tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate

C27H41ClN6O6S — CID 58853972

IUPACtert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate
SMILESCOC(C)CNC(=O)c1nn(S(=O)(=O)N(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1Cc1ccccc1Cl
InChIInChI=1S/C27H41ClN6O6S/c1-18(39-7)16-29-24(35)23-21(15-19-11-8-9-13-22(19)28)25(34(31-23)41(37,38)32(5)6)33-14-10-12-20(17-33)30-26(36)40-27(2,3)4/h8-9,11,13,18,20H,10,12,14-17H2,1-7H3,(H,29,35)(H,30,36)/t18?,20-/m1/s1
InChIKeyVMIHMJXYHCYIBW-ROPPNANJSA-N
MW613.18 g/mol
LogP3.04
Rot. Bonds10

About tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate (PubChem CID 58853972) has the molecular formula C27H41ClN6O6S and a molecular weight of 613.18 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate
PubChem CID58853972
Molecular FormulaC27H41ClN6O6S
Molecular Weight613.18 g/mol
Exact Mass612.25
IUPAC Nametert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate
SMILESCOC(C)CNC(=O)c1nn(S(=O)(=O)N(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1Cc1ccccc1Cl
InChIInChI=1S/C27H41ClN6O6S/c1-18(39-7)16-29-24(35)23-21(15-19-11-8-9-13-22(19)28)25(34(31-23)41(37,38)32(5)6)33-14-10-12-20(17-33)30-26(36)40-27(2,3)4/h8-9,11,13,18,20H,10,12,14-17H2,1-7H3,(H,29,35)(H,30,36)/t18?,20-/m1/s1
InChIKeyVMIHMJXYHCYIBW-ROPPNANJSA-N
XLogP3.04
TPSA135.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.18
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid
CID 146031238
tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-3-(3,3-dimethoxybutan-2-ylcarbamoyl)-1-(methoxymethyl)pyrazol-5-yl]piperidin-3-yl]carbamate
CID 58853978
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-5,6-dimethylpyrazolo[1,5-a]pyrazin-4-one;tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-[3-methoxybutan-2-yl(methyl)carbamoyl]pyrazol-5-yl]piperidin-3-yl]carbamate;hydrochloride
CID 158947292
tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-2-(dimethylsulfamoyl)-5-formylpyrazol-3-yl]piperidin-3-yl]carbamate;4-[(2-chloro-5-fluorophenyl)methyl]-1-(dimethylsulfamoyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carboxylic acid
CID 161389669
tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-3-[[(2S)-1-[methoxy(methyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrazol-5-yl]piperidin-3-yl]carbamate
CID 58853896
tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-3-(dimethoxymethyl)-1-(dimethylsulfamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chloro-5-fluorophenyl)methyl]-5-(dimethoxymethyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate
CID 159182861
(2S)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazole-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 69434115
tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-5-(hydrazinecarbonyl)-1H-pyrazol-3-yl]piperidin-3-yl]carbamate;methyl 4-[(2-chlorophenyl)methyl]-3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-1H-pyrazole-5-carboxylate
CID 160757220
3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-6-carboxylic acid
CID 58853875
ethyl (2S)-2-[[[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrazol-3-yl]-hydroxymethyl]amino]-3-phenylpropanoate
CID 143010452
2-[(3R)-3-aminopiperidin-1-yl]-3-[(2-chlorophenyl)methyl]-7-phenyl-5H-pyrazolo[1,5-a]pyrazin-4-one;tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-3-(phenacylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(methoxymethyl)-5-(phenacylcarbamoyl)pyrazol-3-yl]piperidin-3-yl]carbamate;hydrochloride
CID 162239624
ethyl 5-acetyl-3-[(2-chlorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]imidazole-4-carboxylate
CID 58874370

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate (CID 58853972) is tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate is COC(C)CNC(=O)c1nn(S(=O)(=O)N(C)C)c(N2CCC[C@@H](NC(=O)OC(C)(C)C)C2)c1Cc1ccccc1Cl.
What is the InChIKey of tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate?
The InChIKey is VMIHMJXYHCYIBW-ROPPNANJSA-N. The full InChI is InChI=1S/C27H41ClN6O6S/c1-18(39-7)16-29-24(35)23-21(15-19-11-8-9-13-22(19)28)25(34(31-23)41(37,38)32(5)6)33-14-10-12-20(17-33)30-26(36)40-27(2,3)4/h8-9,11,13,18,20H,10,12,14-17H2,1-7H3,(H,29,35)(H,30,36)/t18?,20-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate has a molecular weight of 613.18 g/mol, XLogP of 3.04, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[4-[(2-chlorophenyl)methyl]-1-(dimethylsulfamoyl)-3-(2-methoxypropylcarbamoyl)pyrazol-5-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 58853972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).