ethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate

C26H33ClN4O5S — CID 143890982

IUPACethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate
SMILESCC.CCCC(NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1ccnc(S(=O)(=O)CCC(=O)OC)c1
InChIInChI=1S/C24H27ClN4O5S.C2H6/c1-4-5-21(17-10-12-26-22(14-17)35(32,33)13-11-23(30)34-3)28-24(31)20-15-27-29(16(20)2)19-8-6-18(25)7-9-19;1-2/h6-10,12,14-15,21H,4-5,11,13H2,1-3H3,(H,28,31);1-2H3
InChIKeyAWWGTNKOBDNWRB-UHFFFAOYSA-N
MW549.09 g/mol
LogP4.86
Rot. Bonds10

About ethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate

ethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate (PubChem CID 143890982) has the molecular formula C26H33ClN4O5S and a molecular weight of 549.09 g/mol. Its IUPAC name is ethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate.

Molecular Properties

Compound Nameethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate
PubChem CID143890982
Molecular FormulaC26H33ClN4O5S
Molecular Weight549.09 g/mol
Exact Mass548.19
IUPAC Nameethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate
SMILESCC.CCCC(NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1ccnc(S(=O)(=O)CCC(=O)OC)c1
InChIInChI=1S/C24H27ClN4O5S.C2H6/c1-4-5-21(17-10-12-26-22(14-17)35(32,33)13-11-23(30)34-3)28-24(31)20-15-27-29(16(20)2)19-8-6-18(25)7-9-19;1-2/h6-10,12,14-15,21H,4-5,11,13H2,1-3H3,(H,28,31);1-2H3
InChIKeyAWWGTNKOBDNWRB-UHFFFAOYSA-N
XLogP4.86
TPSA120.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.09
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate?
The IUPAC name of ethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate (CID 143890982) is ethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate.
What is the SMILES notation for ethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate?
The canonical SMILES for ethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate is CC.CCCC(NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1ccnc(S(=O)(=O)CCC(=O)OC)c1.
What is the InChIKey of ethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate?
The InChIKey is AWWGTNKOBDNWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O5S.C2H6/c1-4-5-21(17-10-12-26-22(14-17)35(32,33)13-11-23(30)34-3)28-24(31)20-15-27-29(16(20)2)19-8-6-18(25)7-9-19;1-2/h6-10,12,14-15,21H,4-5,11,13H2,1-3H3,(H,28,31);1-2H3.
What are the key properties of ethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate?
ethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate has a molecular weight of 549.09 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[[4-[1-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butyl]-2-pyridinyl]sulfonyl]propanoate is sourced from PubChem (CID 143890982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).