N-(4-ethylphenyl)sulfonyl-2-[4-(4-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide

C29H34FNO3S — CID 138579753

IUPACN-(4-ethylphenyl)sulfonyl-2-[4-(4-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCCc1ccc(S(=O)(=O)NC(=O)Cc2c(C(C)C)cc(-c3ccc(F)c(C)c3)cc2C(C)C)cc1
InChIInChI=1S/C29H34FNO3S/c1-7-21-8-11-24(12-9-21)35(33,34)31-29(32)17-27-25(18(2)3)15-23(16-26(27)19(4)5)22-10-13-28(30)20(6)14-22/h8-16,18-19H,7,17H2,1-6H3,(H,31,32)
InChIKeySWCWMGLSMFKWMW-UHFFFAOYSA-N
MW495.66 g/mol
LogP6.66
Rot. Bonds8

About N-(4-ethylphenyl)sulfonyl-2-[4-(4-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide

N-(4-ethylphenyl)sulfonyl-2-[4-(4-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 138579753) has the molecular formula C29H34FNO3S and a molecular weight of 495.66 g/mol. Its IUPAC name is N-(4-ethylphenyl)sulfonyl-2-[4-(4-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)sulfonyl-2-[4-(4-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID138579753
Molecular FormulaC29H34FNO3S
Molecular Weight495.66 g/mol
Exact Mass495.22
IUPAC NameN-(4-ethylphenyl)sulfonyl-2-[4-(4-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCCc1ccc(S(=O)(=O)NC(=O)Cc2c(C(C)C)cc(-c3ccc(F)c(C)c3)cc2C(C)C)cc1
InChIInChI=1S/C29H34FNO3S/c1-7-21-8-11-24(12-9-21)35(33,34)31-29(32)17-27-25(18(2)3)15-23(16-26(27)19(4)5)22-10-13-28(30)20(6)14-22/h8-16,18-19H,7,17H2,1-6H3,(H,31,32)
InChIKeySWCWMGLSMFKWMW-UHFFFAOYSA-N
XLogP6.66
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.66
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)sulfonyl-2-[4-(4-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)sulfonyl-2-[4-(4-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide (CID 138579753) is N-(4-ethylphenyl)sulfonyl-2-[4-(4-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)sulfonyl-2-[4-(4-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)sulfonyl-2-[4-(4-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide is CCc1ccc(S(=O)(=O)NC(=O)Cc2c(C(C)C)cc(-c3ccc(F)c(C)c3)cc2C(C)C)cc1.
What is the InChIKey of N-(4-ethylphenyl)sulfonyl-2-[4-(4-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is SWCWMGLSMFKWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FNO3S/c1-7-21-8-11-24(12-9-21)35(33,34)31-29(32)17-27-25(18(2)3)15-23(16-26(27)19(4)5)22-10-13-28(30)20(6)14-22/h8-16,18-19H,7,17H2,1-6H3,(H,31,32).
What are the key properties of N-(4-ethylphenyl)sulfonyl-2-[4-(4-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide?
N-(4-ethylphenyl)sulfonyl-2-[4-(4-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 495.66 g/mol, XLogP of 6.66, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)sulfonyl-2-[4-(4-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 138579753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).