N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide;sulfane

C21H31F3N6O3S2 — CID 161230407

IUPACN-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide;sulfane
SMILESCC(=O)Nc1cc(C(C)N2CC[C@H](Cc3cc(C)nc(C(F)(F)F)c3)C2)nn1S(=O)(=O)N(C)C.S
InChIInChI=1S/C21H29F3N6O3S.H2S/c1-13-8-17(10-19(25-13)21(22,23)24)9-16-6-7-29(12-16)14(2)18-11-20(26-15(3)31)30(27-18)34(32,33)28(4)5;/h8,10-11,14,16H,6-7,9,12H2,1-5H3,(H,26,31);1H2/t14?,16-;/m1./s1
InChIKeyUYRGSLCQLFMYCH-BXWZNKKMSA-N
MW536.65 g/mol
LogP2.96
Rot. Bonds7

About N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide;sulfane

N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide;sulfane (PubChem CID 161230407) has the molecular formula C21H31F3N6O3S2 and a molecular weight of 536.65 g/mol. Its IUPAC name is N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide;sulfane.

Molecular Properties

Compound NameN-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide;sulfane
PubChem CID161230407
Molecular FormulaC21H31F3N6O3S2
Molecular Weight536.65 g/mol
Exact Mass536.19
IUPAC NameN-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide;sulfane
SMILESCC(=O)Nc1cc(C(C)N2CC[C@H](Cc3cc(C)nc(C(F)(F)F)c3)C2)nn1S(=O)(=O)N(C)C.S
InChIInChI=1S/C21H29F3N6O3S.H2S/c1-13-8-17(10-19(25-13)21(22,23)24)9-16-6-7-29(12-16)14(2)18-11-20(26-15(3)31)30(27-18)34(32,33)28(4)5;/h8,10-11,14,16H,6-7,9,12H2,1-5H3,(H,26,31);1H2/t14?,16-;/m1./s1
InChIKeyUYRGSLCQLFMYCH-BXWZNKKMSA-N
XLogP2.96
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.65
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide;sulfane?
The IUPAC name of N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide;sulfane (CID 161230407) is N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide;sulfane.
What is the SMILES notation for N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide;sulfane?
The canonical SMILES for N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide;sulfane is CC(=O)Nc1cc(C(C)N2CC[C@H](Cc3cc(C)nc(C(F)(F)F)c3)C2)nn1S(=O)(=O)N(C)C.S.
What is the InChIKey of N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide;sulfane?
The InChIKey is UYRGSLCQLFMYCH-BXWZNKKMSA-N. The full InChI is InChI=1S/C21H29F3N6O3S.H2S/c1-13-8-17(10-19(25-13)21(22,23)24)9-16-6-7-29(12-16)14(2)18-11-20(26-15(3)31)30(27-18)34(32,33)28(4)5;/h8,10-11,14,16H,6-7,9,12H2,1-5H3,(H,26,31);1H2/t14?,16-;/m1./s1.
What are the key properties of N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide;sulfane?
N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide;sulfane has a molecular weight of 536.65 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(dimethylsulfamoyl)-3-[1-[(3S)-3-[[2-methyl-6-(trifluoromethyl)-4-pyridinyl]methyl]pyrrolidin-1-yl]ethyl]pyrazol-5-yl]acetamide;sulfane is sourced from PubChem (CID 161230407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).