methanesulfonyl chloride;2-methyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;bis(sulfur dioxide);N,N,2-trimethyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline

C39H47ClF6N6O8S3 — CID 160541151

IUPACmethanesulfonyl chloride;2-methyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;bis(sulfur dioxide);N,N,2-trimethyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline
SMILESCS(=O)(=O)Cl.Cc1cc(OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1N.Cc1cc(OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1N(C)C.O=S=O.O=S=O
InChIInChI=1S/C20H24F3N3O.C18H20F3N3O.CH3ClO2S.2O2S/c1-14-12-17(5-6-18(14)25(2)3)27-16-8-10-26(11-9-16)19-7-4-15(13-24-19)20(21,22)23;1-12-10-15(3-4-16(12)22)25-14-6-8-24(9-7-14)17-5-2-13(11-23-17)18(19,20)21;1-5(2,3)4;2*1-3-2/h4-7,12-13,16H,8-11H2,1-3H3;2-5,10-11,14H,6-9,22H2,1H3;1H3;;
InChIKeyQWUNPGIVVYZWRB-UHFFFAOYSA-N
MW973.48 g/mol
LogP7.41
Rot. Bonds7

About methanesulfonyl chloride;2-methyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;bis(sulfur dioxide);N,N,2-trimethyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline

methanesulfonyl chloride;2-methyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;bis(sulfur dioxide);N,N,2-trimethyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline (PubChem CID 160541151) has the molecular formula C39H47ClF6N6O8S3 and a molecular weight of 973.48 g/mol. Its IUPAC name is methanesulfonyl chloride;2-methyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;bis(sulfur dioxide);N,N,2-trimethyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline.

Molecular Properties

Compound Namemethanesulfonyl chloride;2-methyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;bis(sulfur dioxide);N,N,2-trimethyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline
PubChem CID160541151
Molecular FormulaC39H47ClF6N6O8S3
Molecular Weight973.48 g/mol
Exact Mass972.22
IUPAC Namemethanesulfonyl chloride;2-methyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;bis(sulfur dioxide);N,N,2-trimethyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline
SMILESCS(=O)(=O)Cl.Cc1cc(OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1N.Cc1cc(OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1N(C)C.O=S=O.O=S=O
InChIInChI=1S/C20H24F3N3O.C18H20F3N3O.CH3ClO2S.2O2S/c1-14-12-17(5-6-18(14)25(2)3)27-16-8-10-26(11-9-16)19-7-4-15(13-24-19)20(21,22)23;1-12-10-15(3-4-16(12)22)25-14-6-8-24(9-7-14)17-5-2-13(11-23-17)18(19,20)21;1-5(2,3)4;2*1-3-2/h4-7,12-13,16H,8-11H2,1-3H3;2-5,10-11,14H,6-9,22H2,1H3;1H3;;
InChIKeyQWUNPGIVVYZWRB-UHFFFAOYSA-N
XLogP7.41
TPSA182.40 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.48
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonyl chloride;2-methyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;bis(sulfur dioxide);N,N,2-trimethyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline?
The IUPAC name of methanesulfonyl chloride;2-methyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;bis(sulfur dioxide);N,N,2-trimethyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline (CID 160541151) is methanesulfonyl chloride;2-methyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;bis(sulfur dioxide);N,N,2-trimethyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline.
What is the SMILES notation for methanesulfonyl chloride;2-methyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;bis(sulfur dioxide);N,N,2-trimethyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline?
The canonical SMILES for methanesulfonyl chloride;2-methyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;bis(sulfur dioxide);N,N,2-trimethyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline is CS(=O)(=O)Cl.Cc1cc(OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1N.Cc1cc(OC2CCN(c3ccc(C(F)(F)F)cn3)CC2)ccc1N(C)C.O=S=O.O=S=O.
What is the InChIKey of methanesulfonyl chloride;2-methyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;bis(sulfur dioxide);N,N,2-trimethyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline?
The InChIKey is QWUNPGIVVYZWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O.C18H20F3N3O.CH3ClO2S.2O2S/c1-14-12-17(5-6-18(14)25(2)3)27-16-8-10-26(11-9-16)19-7-4-15(13-24-19)20(21,22)23;1-12-10-15(3-4-16(12)22)25-14-6-8-24(9-7-14)17-5-2-13(11-23-17)18(19,20)21;1-5(2,3)4;2*1-3-2/h4-7,12-13,16H,8-11H2,1-3H3;2-5,10-11,14H,6-9,22H2,1H3;1H3;;.
What are the key properties of methanesulfonyl chloride;2-methyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;bis(sulfur dioxide);N,N,2-trimethyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline?
methanesulfonyl chloride;2-methyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;bis(sulfur dioxide);N,N,2-trimethyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline has a molecular weight of 973.48 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonyl chloride;2-methyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline;bis(sulfur dioxide);N,N,2-trimethyl-4-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxyaniline is sourced from PubChem (CID 160541151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).