[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate

C26H31ClF2N2O5S — CID 10311942

IUPAC[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate
SMILESC[C@H](COC(=O)N1CCN(C(=O)C(C)(C)C)CC1)[C@@H](c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H31ClF2N2O5S/c1-17(16-36-25(33)31-13-11-30(12-14-31)24(32)26(2,3)4)23(21-15-19(28)7-10-22(21)29)37(34,35)20-8-5-18(27)6-9-20/h5-10,15,17,23H,11-14,16H2,1-4H3/t17-,23+/m1/s1
InChIKeyJTNKMAFZFICOIC-HXOBKFHXSA-N
MW557.06 g/mol
LogP5.10
Rot. Bonds6

About [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate

[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate (PubChem CID 10311942) has the molecular formula C26H31ClF2N2O5S and a molecular weight of 557.06 g/mol. Its IUPAC name is [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate
PubChem CID10311942
Molecular FormulaC26H31ClF2N2O5S
Molecular Weight557.06 g/mol
Exact Mass556.16
IUPAC Name[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate
SMILESC[C@H](COC(=O)N1CCN(C(=O)C(C)(C)C)CC1)[C@@H](c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C26H31ClF2N2O5S/c1-17(16-36-25(33)31-13-11-30(12-14-31)24(32)26(2,3)4)23(21-15-19(28)7-10-22(21)29)37(34,35)20-8-5-18(27)6-9-20/h5-10,15,17,23H,11-14,16H2,1-4H3/t17-,23+/m1/s1
InChIKeyJTNKMAFZFICOIC-HXOBKFHXSA-N
XLogP5.10
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.06
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropoxy]carbonylpiperazin-1-yl]acetic acid
CID 151819913
[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-carboxyoxy-4-phenylpiperidine-1-carboxylate
CID 90922067
tert-butyl-[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]carbamic acid
CID 91018614
4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)-3-methylbutanal
CID 86601720
2-[1-(4-chlorophenyl)sulfonyl-2-methyl-5-methylsulfinylpentyl]-1,4-difluorobenzene
CID 59750710
ethyl 2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)acetate
CID 142175698
[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid
CID 90998121
tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate
CID 59750843
2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)-N,N-dimethylethanamine
CID 16681305
2-[1-(4-chlorophenyl)sulfonyl-4-phenylpentyl]-1,4-difluorobenzene
CID 23028629
1-[3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)propyl]pyrrole
CID 59750748
ethyl 4-(3-chloro-4-fluorophenyl)sulfonylpiperazine-1-carboxylate
CID 3871866

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate?
The IUPAC name of [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate (CID 10311942) is [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate.
What is the SMILES notation for [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate?
The canonical SMILES for [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate is C[C@H](COC(=O)N1CCN(C(=O)C(C)(C)C)CC1)[C@@H](c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate?
The InChIKey is JTNKMAFZFICOIC-HXOBKFHXSA-N. The full InChI is InChI=1S/C26H31ClF2N2O5S/c1-17(16-36-25(33)31-13-11-30(12-14-31)24(32)26(2,3)4)23(21-15-19(28)7-10-22(21)29)37(34,35)20-8-5-18(27)6-9-20/h5-10,15,17,23H,11-14,16H2,1-4H3/t17-,23+/m1/s1.
What are the key properties of [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate?
[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate has a molecular weight of 557.06 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-(2,2-dimethylpropanoyl)piperazine-1-carboxylate is sourced from PubChem (CID 10311942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).