5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide

C24H25ClFN3O5S — CID 167488828

IUPAC5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide
SMILESCn1cc(COc2ccc(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)cc2)cn1
InChIInChI=1S/C24H25ClFN3O5S/c1-29-13-17(12-27-29)15-33-18-6-8-19(9-7-18)35(31,32)28-24(30)20-10-21(25)23(11-22(20)26)34-14-16-4-2-3-5-16/h6-13,16H,2-5,14-15H2,1H3,(H,28,30)
InChIKeyBSKNWQSNKQXXET-UHFFFAOYSA-N
MW522.00 g/mol
LogP4.48
Rot. Bonds9

About 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide

5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide (PubChem CID 167488828) has the molecular formula C24H25ClFN3O5S and a molecular weight of 522.00 g/mol. Its IUPAC name is 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide.

Molecular Properties

Compound Name5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide
PubChem CID167488828
Molecular FormulaC24H25ClFN3O5S
Molecular Weight522.00 g/mol
Exact Mass521.12
IUPAC Name5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide
SMILESCn1cc(COc2ccc(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)cc2)cn1
InChIInChI=1S/C24H25ClFN3O5S/c1-29-13-17(12-27-29)15-33-18-6-8-19(9-7-18)35(31,32)28-24(30)20-10-21(25)23(11-22(20)26)34-14-16-4-2-3-5-16/h6-13,16H,2-5,14-15H2,1H3,(H,28,30)
InChIKeyBSKNWQSNKQXXET-UHFFFAOYSA-N
XLogP4.48
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.00
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide?
The IUPAC name of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide (CID 167488828) is 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide.
What is the SMILES notation for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide?
The canonical SMILES for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide is Cn1cc(COc2ccc(S(=O)(=O)NC(=O)c3cc(Cl)c(OCC4CCCC4)cc3F)cc2)cn1.
What is the InChIKey of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide?
The InChIKey is BSKNWQSNKQXXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O5S/c1-29-13-17(12-27-29)15-33-18-6-8-19(9-7-18)35(31,32)28-24(30)20-10-21(25)23(11-22(20)26)34-14-16-4-2-3-5-16/h6-13,16H,2-5,14-15H2,1H3,(H,28,30).
What are the key properties of 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide?
5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide has a molecular weight of 522.00 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(cyclopentylmethoxy)-2-fluoro-N-[4-[(1-methylpyrazol-4-yl)methoxy]phenyl]sulfonylbenzamide is sourced from PubChem (CID 167488828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).