4-[1-[3-(cyclopropylmethoxy)phenyl]ethoxy]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]sulfonyl-2,3-difluorobenzamide

C26H30F2N4O5S — CID 176878855

IUPAC4-[1-[3-(cyclopropylmethoxy)phenyl]ethoxy]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]sulfonyl-2,3-difluorobenzamide
SMILESCC(Oc1ccc(C(=O)NS(=O)(=O)c2cnn(CCN(C)C)c2)c(F)c1F)c1cccc(OCC2CC2)c1
InChIInChI=1S/C26H30F2N4O5S/c1-17(19-5-4-6-20(13-19)36-16-18-7-8-18)37-23-10-9-22(24(27)25(23)28)26(33)30-38(34,35)21-14-29-32(15-21)12-11-31(2)3/h4-6,9-10,13-15,17-18H,7-8,11-12,16H2,1-3H3,(H,30,33)
InChIKeyLRZUEUCZEYBYQL-UHFFFAOYSA-N
MW548.61 g/mol
LogP3.77
Rot. Bonds12

About 4-[1-[3-(cyclopropylmethoxy)phenyl]ethoxy]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]sulfonyl-2,3-difluorobenzamide

4-[1-[3-(cyclopropylmethoxy)phenyl]ethoxy]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]sulfonyl-2,3-difluorobenzamide (PubChem CID 176878855) has the molecular formula C26H30F2N4O5S and a molecular weight of 548.61 g/mol. Its IUPAC name is 4-[1-[3-(cyclopropylmethoxy)phenyl]ethoxy]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]sulfonyl-2,3-difluorobenzamide.

Molecular Properties

Compound Name4-[1-[3-(cyclopropylmethoxy)phenyl]ethoxy]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]sulfonyl-2,3-difluorobenzamide
PubChem CID176878855
Molecular FormulaC26H30F2N4O5S
Molecular Weight548.61 g/mol
Exact Mass548.19
IUPAC Name4-[1-[3-(cyclopropylmethoxy)phenyl]ethoxy]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]sulfonyl-2,3-difluorobenzamide
SMILESCC(Oc1ccc(C(=O)NS(=O)(=O)c2cnn(CCN(C)C)c2)c(F)c1F)c1cccc(OCC2CC2)c1
InChIInChI=1S/C26H30F2N4O5S/c1-17(19-5-4-6-20(13-19)36-16-18-7-8-18)37-23-10-9-22(24(27)25(23)28)26(33)30-38(34,35)21-14-29-32(15-21)12-11-31(2)3/h4-6,9-10,13-15,17-18H,7-8,11-12,16H2,1-3H3,(H,30,33)
InChIKeyLRZUEUCZEYBYQL-UHFFFAOYSA-N
XLogP3.77
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(cyclopropylmethoxy)phenyl]ethoxy]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]sulfonyl-2,3-difluorobenzamide?
The IUPAC name of 4-[1-[3-(cyclopropylmethoxy)phenyl]ethoxy]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]sulfonyl-2,3-difluorobenzamide (CID 176878855) is 4-[1-[3-(cyclopropylmethoxy)phenyl]ethoxy]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]sulfonyl-2,3-difluorobenzamide.
What is the SMILES notation for 4-[1-[3-(cyclopropylmethoxy)phenyl]ethoxy]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]sulfonyl-2,3-difluorobenzamide?
The canonical SMILES for 4-[1-[3-(cyclopropylmethoxy)phenyl]ethoxy]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]sulfonyl-2,3-difluorobenzamide is CC(Oc1ccc(C(=O)NS(=O)(=O)c2cnn(CCN(C)C)c2)c(F)c1F)c1cccc(OCC2CC2)c1.
What is the InChIKey of 4-[1-[3-(cyclopropylmethoxy)phenyl]ethoxy]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]sulfonyl-2,3-difluorobenzamide?
The InChIKey is LRZUEUCZEYBYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O5S/c1-17(19-5-4-6-20(13-19)36-16-18-7-8-18)37-23-10-9-22(24(27)25(23)28)26(33)30-38(34,35)21-14-29-32(15-21)12-11-31(2)3/h4-6,9-10,13-15,17-18H,7-8,11-12,16H2,1-3H3,(H,30,33).
What are the key properties of 4-[1-[3-(cyclopropylmethoxy)phenyl]ethoxy]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]sulfonyl-2,3-difluorobenzamide?
4-[1-[3-(cyclopropylmethoxy)phenyl]ethoxy]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]sulfonyl-2,3-difluorobenzamide has a molecular weight of 548.61 g/mol, XLogP of 3.77, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(cyclopropylmethoxy)phenyl]ethoxy]-N-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]sulfonyl-2,3-difluorobenzamide is sourced from PubChem (CID 176878855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).