N-[3-chloro-4-[2-[(dimethylamino)methyl]phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

C25H27ClN2O3S — CID 71289906

IUPACN-[3-chloro-4-[2-[(dimethylamino)methyl]phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3CN(C)C)c(Cl)c2)cc1
InChIInChI=1S/C25H27ClN2O3S/c1-4-32(30,31)21-12-9-18(10-13-21)15-25(29)27-20-11-14-23(24(26)16-20)22-8-6-5-7-19(22)17-28(2)3/h5-14,16H,4,15,17H2,1-3H3,(H,27,29)
InChIKeyNFWPLPYNSAAUCK-UHFFFAOYSA-N
MW471.02 g/mol
LogP5.04
Rot. Bonds8

About N-[3-chloro-4-[2-[(dimethylamino)methyl]phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[3-chloro-4-[2-[(dimethylamino)methyl]phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 71289906) has the molecular formula C25H27ClN2O3S and a molecular weight of 471.02 g/mol. Its IUPAC name is N-[3-chloro-4-[2-[(dimethylamino)methyl]phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-[2-[(dimethylamino)methyl]phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID71289906
Molecular FormulaC25H27ClN2O3S
Molecular Weight471.02 g/mol
Exact Mass470.14
IUPAC NameN-[3-chloro-4-[2-[(dimethylamino)methyl]phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3CN(C)C)c(Cl)c2)cc1
InChIInChI=1S/C25H27ClN2O3S/c1-4-32(30,31)21-12-9-18(10-13-21)15-25(29)27-20-11-14-23(24(26)16-20)22-8-6-5-7-19(22)17-28(2)3/h5-14,16H,4,15,17H2,1-3H3,(H,27,29)
InChIKeyNFWPLPYNSAAUCK-UHFFFAOYSA-N
XLogP5.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.02
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[2-[(dimethylamino)methyl]phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[3-chloro-4-[2-[(dimethylamino)methyl]phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 71289906) is N-[3-chloro-4-[2-[(dimethylamino)methyl]phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[3-chloro-4-[2-[(dimethylamino)methyl]phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[3-chloro-4-[2-[(dimethylamino)methyl]phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccccc3CN(C)C)c(Cl)c2)cc1.
What is the InChIKey of N-[3-chloro-4-[2-[(dimethylamino)methyl]phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is NFWPLPYNSAAUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN2O3S/c1-4-32(30,31)21-12-9-18(10-13-21)15-25(29)27-20-11-14-23(24(26)16-20)22-8-6-5-7-19(22)17-28(2)3/h5-14,16H,4,15,17H2,1-3H3,(H,27,29).
What are the key properties of N-[3-chloro-4-[2-[(dimethylamino)methyl]phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[3-chloro-4-[2-[(dimethylamino)methyl]phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 471.02 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[2-[(dimethylamino)methyl]phenyl]phenyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 71289906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).