tert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate

C27H35ClN2O5S — CID 178151057

IUPACtert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(Oc2ccc(S(=O)(=O)Cl)cc2)c2ccc(C3CC3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35ClN2O5S/c1-19-17-29(15-16-30(19)26(31)35-27(2,3)4)18-25(22-9-7-21(8-10-22)20-5-6-20)34-23-11-13-24(14-12-23)36(28,32)33/h7-14,19-20,25H,5-6,15-18H2,1-4H3/t19-,25?/m1/s1
InChIKeyNLWZGLVGLUHWBX-OEPVSBQMSA-N
MW535.11 g/mol
LogP5.55
Rot. Bonds7

About tert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate (PubChem CID 178151057) has the molecular formula C27H35ClN2O5S and a molecular weight of 535.11 g/mol. Its IUPAC name is tert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate
PubChem CID178151057
Molecular FormulaC27H35ClN2O5S
Molecular Weight535.11 g/mol
Exact Mass534.20
IUPAC Nametert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(Oc2ccc(S(=O)(=O)Cl)cc2)c2ccc(C3CC3)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C27H35ClN2O5S/c1-19-17-29(15-16-30(19)26(31)35-27(2,3)4)18-25(22-9-7-21(8-10-22)20-5-6-20)34-23-11-13-24(14-12-23)36(28,32)33/h7-14,19-20,25H,5-6,15-18H2,1-4H3/t19-,25?/m1/s1
InChIKeyNLWZGLVGLUHWBX-OEPVSBQMSA-N
XLogP5.55
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.11
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate 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

tert-butyl (2R)-4-[2-(4-cyclopropylphenyl)-2-(4-methylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178151378
tert-butyl (2R)-4-[(2R)-2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfonylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178150345
tert-butyl (2R)-4-[2-(3-fluoro-4-methylphenyl)-2-(4-methylsulfanylphenoxy)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149905
2-fluoro-4-[1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-6-methylbenzoic acid
CID 178151087
4-[1-(4-fluorophenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]benzoic acid
CID 178149876
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-2-methyl-5-(5-methyl-1H-1,2,4-triazol-3-yl)benzoic acid
CID 178151501
tert-butyl (2R)-4-[(2S)-2-[(6-bromo-2-methoxycarbonyl-5-methyl-3-pyridinyl)oxy]-2-(3-fluoro-4-methylphenyl)ethyl]-2-methylpiperazine-1-carboxylate
CID 178149505
4-[(1R)-1-(5-cyclopropyl-2-pyridinyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-(2-methoxyethylcarbamoyl)-2-methylbenzoic acid
CID 178149169
6-bromo-3-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methylpyridine-2-carboxylic acid
CID 178149449
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-5-methoxycarbonyl-2-methylbenzoic acid
CID 178151016
tert-butyl (2R)-4-[2-(5-cyclopropyl-2-pyridinyl)-2-[5-methyl-4-[(3-methyl-2-pyridinyl)carbamoyl]-2-methylsulfonylanilino]ethyl]-2-methylpiperazine-1-carboxylate
CID 178151052
4-[(1S)-1-(3-fluoro-4-methylphenyl)-2-[(3R)-3-methyl-4-prop-2-enoylpiperazin-1-yl]ethoxy]-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 178150268

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate (CID 178151057) is tert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(CC(Oc2ccc(S(=O)(=O)Cl)cc2)c2ccc(C3CC3)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is NLWZGLVGLUHWBX-OEPVSBQMSA-N. The full InChI is InChI=1S/C27H35ClN2O5S/c1-19-17-29(15-16-30(19)26(31)35-27(2,3)4)18-25(22-9-7-21(8-10-22)20-5-6-20)34-23-11-13-24(14-12-23)36(28,32)33/h7-14,19-20,25H,5-6,15-18H2,1-4H3/t19-,25?/m1/s1.
What are the key properties of tert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 535.11 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[2-(4-chlorosulfonylphenoxy)-2-(4-cyclopropylphenyl)ethyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 178151057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).