tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride

C39H37Cl3F2N4O6S4 — CID 87552605

IUPACtert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride
SMILESCN(Cc1cc(-c2cccnc2Cl)c(S(=O)(=O)c2cccc(F)c2)s1)C(=O)OC(C)(C)C.CNCc1cc(-c2cccnc2Cl)c(S(=O)(=O)c2cccc(F)c2)s1.Cl
InChIInChI=1S/C22H22ClFN2O4S2.C17H14ClFN2O2S2.ClH/c1-22(2,3)30-21(27)26(4)13-15-12-18(17-9-6-10-25-19(17)23)20(31-15)32(28,29)16-8-5-7-14(24)11-16;1-20-10-12-9-15(14-6-3-7-21-16(14)18)17(24-12)25(22,23)13-5-2-4-11(19)8-13;/h5-12H,13H2,1-4H3;2-9,20H,10H2,1H3;1H
InChIKeyAOOUGAPAODXLJI-UHFFFAOYSA-N
MW930.37 g/mol
LogP10.38
Rot. Bonds10

About tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride

tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride (PubChem CID 87552605) has the molecular formula C39H37Cl3F2N4O6S4 and a molecular weight of 930.37 g/mol. Its IUPAC name is tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride
PubChem CID87552605
Molecular FormulaC39H37Cl3F2N4O6S4
Molecular Weight930.37 g/mol
Exact Mass928.06
IUPAC Nametert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride
SMILESCN(Cc1cc(-c2cccnc2Cl)c(S(=O)(=O)c2cccc(F)c2)s1)C(=O)OC(C)(C)C.CNCc1cc(-c2cccnc2Cl)c(S(=O)(=O)c2cccc(F)c2)s1.Cl
InChIInChI=1S/C22H22ClFN2O4S2.C17H14ClFN2O2S2.ClH/c1-22(2,3)30-21(27)26(4)13-15-12-18(17-9-6-10-25-19(17)23)20(31-15)32(28,29)16-8-5-7-14(24)11-16;1-20-10-12-9-15(14-6-3-7-21-16(14)18)17(24-12)25(22,23)13-5-2-4-11(19)8-13;/h5-12H,13H2,1-4H3;2-9,20H,10H2,1H3;1H
InChIKeyAOOUGAPAODXLJI-UHFFFAOYSA-N
XLogP10.38
TPSA135.63 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500930.37
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride?
The IUPAC name of tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride (CID 87552605) is tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride.
What is the SMILES notation for tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride?
The canonical SMILES for tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride is CN(Cc1cc(-c2cccnc2Cl)c(S(=O)(=O)c2cccc(F)c2)s1)C(=O)OC(C)(C)C.CNCc1cc(-c2cccnc2Cl)c(S(=O)(=O)c2cccc(F)c2)s1.Cl.
What is the InChIKey of tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride?
The InChIKey is AOOUGAPAODXLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O4S2.C17H14ClFN2O2S2.ClH/c1-22(2,3)30-21(27)26(4)13-15-12-18(17-9-6-10-25-19(17)23)20(31-15)32(28,29)16-8-5-7-14(24)11-16;1-20-10-12-9-15(14-6-3-7-21-16(14)18)17(24-12)25(22,23)13-5-2-4-11(19)8-13;/h5-12H,13H2,1-4H3;2-9,20H,10H2,1H3;1H.
What are the key properties of tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride?
tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride has a molecular weight of 930.37 g/mol, XLogP of 10.38, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]methyl]-N-methylcarbamate;1-[4-(2-chloro-3-pyridinyl)-5-(3-fluorophenyl)sulfonylthiophen-2-yl]-N-methylmethanamine;hydrochloride is sourced from PubChem (CID 87552605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).