2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide

C30H37N3O4S — CID 166008260

IUPAC2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide
SMILESCC(C)c1cc(-c2ccccc2C(N)=O)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C30H37N3O4S/c1-19(2)26-15-22(24-9-7-8-10-25(24)30(31)35)16-27(20(3)4)28(26)17-29(34)32-38(36,37)23-13-11-21(12-14-23)18-33(5)6/h7-16,19-20H,17-18H2,1-6H3,(H2,31,35)(H,32,34)
InChIKeyNYKVQNIBXBTQAQ-UHFFFAOYSA-N
MW535.71 g/mol
LogP4.81
Rot. Bonds10

About 2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide

2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide (PubChem CID 166008260) has the molecular formula C30H37N3O4S and a molecular weight of 535.71 g/mol. Its IUPAC name is 2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide
PubChem CID166008260
Molecular FormulaC30H37N3O4S
Molecular Weight535.71 g/mol
Exact Mass535.25
IUPAC Name2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide
SMILESCC(C)c1cc(-c2ccccc2C(N)=O)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C30H37N3O4S/c1-19(2)26-15-22(24-9-7-8-10-25(24)30(31)35)16-27(20(3)4)28(26)17-29(34)32-38(36,37)23-13-11-21(12-14-23)18-33(5)6/h7-16,19-20H,17-18H2,1-6H3,(H2,31,35)(H,32,34)
InChIKeyNYKVQNIBXBTQAQ-UHFFFAOYSA-N
XLogP4.81
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.71
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide?
The IUPAC name of 2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide (CID 166008260) is 2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide.
What is the SMILES notation for 2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide?
The canonical SMILES for 2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide is CC(C)c1cc(-c2ccccc2C(N)=O)cc(C(C)C)c1CC(=O)NS(=O)(=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of 2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide?
The InChIKey is NYKVQNIBXBTQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4S/c1-19(2)26-15-22(24-9-7-8-10-25(24)30(31)35)16-27(20(3)4)28(26)17-29(34)32-38(36,37)23-13-11-21(12-14-23)18-33(5)6/h7-16,19-20H,17-18H2,1-6H3,(H2,31,35)(H,32,34).
What are the key properties of 2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide?
2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide has a molecular weight of 535.71 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[[4-[(dimethylamino)methyl]phenyl]sulfonylamino]-2-oxoethyl]-3,5-di(propan-2-yl)phenyl]benzamide is sourced from PubChem (CID 166008260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).