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

C29H35FN2O3S — CID 138579706

IUPACN-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(-c2ccccc2F)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C29H35FN2O3S/c1-19(2)25-15-22(24-9-7-8-10-28(24)30)16-26(20(3)4)27(25)17-29(33)31-36(34,35)23-13-11-21(12-14-23)18-32(5)6/h7-16,19-20H,17-18H2,1-6H3,(H,31,33)
InChIKeyDFMMUFQDGQPDNJ-UHFFFAOYSA-N
MW510.68 g/mol
LogP5.85
Rot. Bonds9

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

N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]acetamide (PubChem CID 138579706) has the molecular formula C29H35FN2O3S and a molecular weight of 510.68 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]acetamide
PubChem CID138579706
Molecular FormulaC29H35FN2O3S
Molecular Weight510.68 g/mol
Exact Mass510.24
IUPAC NameN-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]acetamide
SMILESCC(C)c1cc(-c2ccccc2F)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C29H35FN2O3S/c1-19(2)25-15-22(24-9-7-8-10-28(24)30)16-26(20(3)4)27(25)17-29(33)31-36(34,35)23-13-11-21(12-14-23)18-32(5)6/h7-16,19-20H,17-18H2,1-6H3,(H,31,33)
InChIKeyDFMMUFQDGQPDNJ-UHFFFAOYSA-N
XLogP5.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 55.85
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-fluorophenyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The IUPAC name of N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]acetamide (CID 138579706) is N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]acetamide.
What is the SMILES notation for N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The canonical SMILES for N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]acetamide is CC(C)c1cc(-c2ccccc2F)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]acetamide?
The InChIKey is DFMMUFQDGQPDNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O3S/c1-19(2)25-15-22(24-9-7-8-10-28(24)30)16-26(20(3)4)27(25)17-29(33)31-36(34,35)23-13-11-21(12-14-23)18-32(5)6/h7-16,19-20H,17-18H2,1-6H3,(H,31,33).
What are the key properties of N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]acetamide?
N-[4-[(dimethylamino)methyl]phenyl]sulfonyl-2-[4-(2-fluorophenyl)-2,6-di(propan-2-yl)phenyl]acetamide has a molecular weight of 510.68 g/mol, XLogP of 5.85, 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-fluorophenyl)-2,6-di(propan-2-yl)phenyl]acetamide is sourced from PubChem (CID 138579706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).