tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate

C23H26ClF3N2O4S2 — CID 163934075

IUPACtert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(-c3c(Cl)cc(NS)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H26ClF3N2O4S2/c1-22(2,3)33-21(30)29-10-8-17(9-11-29)35(31,32)16-6-4-14(5-7-16)20-18(23(25,26)27)12-15(28-34)13-19(20)24/h4-7,12-13,17,28,34H,8-11H2,1-3H3
InChIKeyRLEIWPJDCMDXAW-UHFFFAOYSA-N
MW551.05 g/mol
LogP6.46
Rot. Bonds4

About tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate

tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate (PubChem CID 163934075) has the molecular formula C23H26ClF3N2O4S2 and a molecular weight of 551.05 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate
PubChem CID163934075
Molecular FormulaC23H26ClF3N2O4S2
Molecular Weight551.05 g/mol
Exact Mass550.10
IUPAC Nametert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(-c3c(Cl)cc(NS)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H26ClF3N2O4S2/c1-22(2,3)33-21(30)29-10-8-17(9-11-29)35(31,32)16-6-4-14(5-7-16)20-18(23(25,26)27)12-15(28-34)13-19(20)24/h4-7,12-13,17,28,34H,8-11H2,1-3H3
InChIKeyRLEIWPJDCMDXAW-UHFFFAOYSA-N
XLogP6.46
TPSA75.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.05
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 118632531
tert-butyl 4-[4-(2-hydroxyethylamino)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989183
tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989206
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
tert-butyl 4-[[4-[2-chloro-4-[(cyanoamino)-(methylsulfanylmethyl)amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]piperidine-1-carboxylate
CID 118625259
tert-butyl 4-[4-(4-acetylpiperazin-1-yl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989216
tert-butyl 4-[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 118632542
tert-butyl 2-[2-[4-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]-2-chloro-6-(trifluoromethyl)phenyl]phenyl]sulfonylethyl]pyrrolidine-1-carboxylate
CID 161103383
tert-butyl 2-[[4-[2-chloro-4-[[(cyanoamino)-methylsulfanylmethyl]amino]-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate
CID 118624836
3-N-[3-chloro-4-(4-cyclopropylsulfonylphenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 118625103
tert-butyl 4-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidine-1-carboxylate
CID 130397517
tert-butyl 2-[[4-[2-chloro-4-isothiocyanato-6-(trifluoromethyl)phenyl]phenyl]sulfonylmethyl]pyrrolidine-1-carboxylate
CID 118624895

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate (CID 163934075) is tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(S(=O)(=O)c2ccc(-c3c(Cl)cc(NS)cc3C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate?
The InChIKey is RLEIWPJDCMDXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N2O4S2/c1-22(2,3)33-21(30)29-10-8-17(9-11-29)35(31,32)16-6-4-14(5-7-16)20-18(23(25,26)27)12-15(28-34)13-19(20)24/h4-7,12-13,17,28,34H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate?
tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate has a molecular weight of 551.05 g/mol, XLogP of 6.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-chloro-4-(sulfanylamino)-6-(trifluoromethyl)phenyl]phenyl]sulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 163934075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).