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

C29H28ClF2NO7S — CID 90922067

IUPAC[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-carboxyoxy-4-phenylpiperidine-1-carboxylate
SMILESC[C@H](COC(=O)N1CCC(OC(=O)O)(c2ccccc2)CC1)[C@@H](c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClF2NO7S/c1-19(26(24-17-22(31)9-12-25(24)32)41(37,38)23-10-7-21(30)8-11-23)18-39-27(34)33-15-13-29(14-16-33,40-28(35)36)20-5-3-2-4-6-20/h2-12,17,19,26H,13-16,18H2,1H3,(H,35,36)/t19-,26+/m1/s1
InChIKeyUXNFILOMZKTGDH-BCHFMIIMSA-N
MW608.06 g/mol
LogP6.59
Rot. Bonds8

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

[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-carboxyoxy-4-phenylpiperidine-1-carboxylate (PubChem CID 90922067) has the molecular formula C29H28ClF2NO7S and a molecular weight of 608.06 g/mol. Its IUPAC name is [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-carboxyoxy-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-carboxyoxy-4-phenylpiperidine-1-carboxylate
PubChem CID90922067
Molecular FormulaC29H28ClF2NO7S
Molecular Weight608.06 g/mol
Exact Mass607.12
IUPAC Name[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-carboxyoxy-4-phenylpiperidine-1-carboxylate
SMILESC[C@H](COC(=O)N1CCC(OC(=O)O)(c2ccccc2)CC1)[C@@H](c1cc(F)ccc1F)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H28ClF2NO7S/c1-19(26(24-17-22(31)9-12-25(24)32)41(37,38)23-10-7-21(30)8-11-23)18-39-27(34)33-15-13-29(14-16-33,40-28(35)36)20-5-3-2-4-6-20/h2-12,17,19,26H,13-16,18H2,1H3,(H,35,36)/t19-,26+/m1/s1
InChIKeyUXNFILOMZKTGDH-BCHFMIIMSA-N
XLogP6.59
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.06
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(2,2-dimethylpropanoyl)piperazine-1-carboxylate
CID 10311942
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-4-phenylpentyl]-1,4-difluorobenzene
CID 23028629
[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl]-(4-cyanophenyl)carbamic acid
CID 90998121
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
2-(4-chlorophenyl)sulfonyl-2-(2,5-difluorophenyl)-N,N-dimethylethanamine
CID 16681305
tert-butyl 4-(4-chlorophenyl)sulfonyl-4-(2,5-difluorophenyl)piperidine-1-carboxylate
CID 59750843
2-[1-(4-chlorophenyl)sulfonyl-3-(2-methylphenyl)propyl]-1,4-difluorobenzene
CID 23028766
[1-[3-(4-fluorophenyl)propanoyl]-4-phenylpiperidin-4-yl] N-[2-(4-chlorophenyl)ethyl]carbamate
CID 71133973

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-carboxyoxy-4-phenylpiperidine-1-carboxylate?
The IUPAC name of [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-carboxyoxy-4-phenylpiperidine-1-carboxylate (CID 90922067) is [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-carboxyoxy-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-carboxyoxy-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-carboxyoxy-4-phenylpiperidine-1-carboxylate is C[C@H](COC(=O)N1CCC(OC(=O)O)(c2ccccc2)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-carboxyoxy-4-phenylpiperidine-1-carboxylate?
The InChIKey is UXNFILOMZKTGDH-BCHFMIIMSA-N. The full InChI is InChI=1S/C29H28ClF2NO7S/c1-19(26(24-17-22(31)9-12-25(24)32)41(37,38)23-10-7-21(30)8-11-23)18-39-27(34)33-15-13-29(14-16-33,40-28(35)36)20-5-3-2-4-6-20/h2-12,17,19,26H,13-16,18H2,1H3,(H,35,36)/t19-,26+/m1/s1.
What are the key properties of [(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-carboxyoxy-4-phenylpiperidine-1-carboxylate?
[(2R,3S)-3-(4-chlorophenyl)sulfonyl-3-(2,5-difluorophenyl)-2-methylpropyl] 4-carboxyoxy-4-phenylpiperidine-1-carboxylate has a molecular weight of 608.06 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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-carboxyoxy-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 90922067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).