4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide

C27H30FN3O4S — CID 25163677

IUPAC4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
SMILESCOc1ccc(C(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)N2CCCC2)cc1
InChIInChI=1S/C27H30FN3O4S/c1-19-17-24(13-14-25(19)28)36(33,34)30-22-9-5-21(6-10-22)27(32)29-18-26(31-15-3-4-16-31)20-7-11-23(35-2)12-8-20/h5-14,17,26,30H,3-4,15-16,18H2,1-2H3,(H,29,32)
InChIKeyIPLYZFWUNYFCAR-UHFFFAOYSA-N
MW511.62 g/mol
LogP4.51
Rot. Bonds9

About 4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide

4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide (PubChem CID 25163677) has the molecular formula C27H30FN3O4S and a molecular weight of 511.62 g/mol. Its IUPAC name is 4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide.

Molecular Properties

Compound Name4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
PubChem CID25163677
Molecular FormulaC27H30FN3O4S
Molecular Weight511.62 g/mol
Exact Mass511.19
IUPAC Name4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide
SMILESCOc1ccc(C(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)N2CCCC2)cc1
InChIInChI=1S/C27H30FN3O4S/c1-19-17-24(13-14-25(19)28)36(33,34)30-22-9-5-21(6-10-22)27(32)29-18-26(31-15-3-4-16-31)20-7-11-23(35-2)12-8-20/h5-14,17,26,30H,3-4,15-16,18H2,1-2H3,(H,29,32)
InChIKeyIPLYZFWUNYFCAR-UHFFFAOYSA-N
XLogP4.51
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?
The IUPAC name of 4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide (CID 25163677) is 4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide.
What is the SMILES notation for 4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?
The canonical SMILES for 4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide is COc1ccc(C(CNC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(C)c3)cc2)N2CCCC2)cc1.
What is the InChIKey of 4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?
The InChIKey is IPLYZFWUNYFCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O4S/c1-19-17-24(13-14-25(19)28)36(33,34)30-22-9-5-21(6-10-22)27(32)29-18-26(31-15-3-4-16-31)20-7-11-23(35-2)12-8-20/h5-14,17,26,30H,3-4,15-16,18H2,1-2H3,(H,29,32).
What are the key properties of 4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide?
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide has a molecular weight of 511.62 g/mol, XLogP of 4.51, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]benzamide is sourced from PubChem (CID 25163677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).