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

C30H37FN2O3S — CID 166008136

IUPACN-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCc1cccc(-c2cc(C(C)C)c(CC(=O)NS(=O)(=O)c3ccc(CN(C)C)cc3)c(C(C)C)c2)c1F
InChIInChI=1S/C30H37FN2O3S/c1-19(2)26-15-23(25-10-8-9-21(5)30(25)31)16-27(20(3)4)28(26)17-29(34)32-37(35,36)24-13-11-22(12-14-24)18-33(6)7/h8-16,19-20H,17-18H2,1-7H3,(H,32,34)
InChIKeyBJVOEHMTCMWIOE-UHFFFAOYSA-N
MW524.70 g/mol
LogP6.16
Rot. Bonds9

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

N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 166008136) has the molecular formula C30H37FN2O3S and a molecular weight of 524.70 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID166008136
Molecular FormulaC30H37FN2O3S
Molecular Weight524.70 g/mol
Exact Mass524.25
IUPAC NameN-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCc1cccc(-c2cc(C(C)C)c(CC(=O)NS(=O)(=O)c3ccc(CN(C)C)cc3)c(C(C)C)c2)c1F
InChIInChI=1S/C30H37FN2O3S/c1-19(2)26-15-23(25-10-8-9-21(5)30(25)31)16-27(20(3)4)28(26)17-29(34)32-37(35,36)24-13-11-22(12-14-24)18-33(6)7/h8-16,19-20H,17-18H2,1-7H3,(H,32,34)
InChIKeyBJVOEHMTCMWIOE-UHFFFAOYSA-N
XLogP6.16
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.70
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide (CID 166008136) is N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide is Cc1cccc(-c2cc(C(C)C)c(CC(=O)NS(=O)(=O)c3ccc(CN(C)C)cc3)c(C(C)C)c2)c1F.
What is the InChIKey of N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is BJVOEHMTCMWIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O3S/c1-19(2)26-15-23(25-10-8-9-21(5)30(25)31)16-27(20(3)4)28(26)17-29(34)32-37(35,36)24-13-11-22(12-14-24)18-33(6)7/h8-16,19-20H,17-18H2,1-7H3,(H,32,34).
What are the key properties of N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide?
N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 524.70 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluoro-3-methylphenyl)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 166008136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).