N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide

C30H34N2O4S — CID 44764993

IUPACN-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide
SMILESCc1cc(C)c2c(c1C(=O)NC(c1ccc(S(C)(=O)=O)cc1)c1cccc(N(C)C)c1)CC(C)(C)C2=O
InChIInChI=1S/C30H34N2O4S/c1-18-15-19(2)26(24-17-30(3,4)28(33)25(18)24)29(34)31-27(21-9-8-10-22(16-21)32(5)6)20-11-13-23(14-12-20)37(7,35)36/h8-16,27H,17H2,1-7H3,(H,31,34)
InChIKeyKOKMGGUKIJCAPB-UHFFFAOYSA-N
MW518.68 g/mol
LogP5.06
Rot. Bonds6

About N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide

N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide (PubChem CID 44764993) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide
PubChem CID44764993
Molecular FormulaC30H34N2O4S
Molecular Weight518.68 g/mol
Exact Mass518.22
IUPAC NameN-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide
SMILESCc1cc(C)c2c(c1C(=O)NC(c1ccc(S(C)(=O)=O)cc1)c1cccc(N(C)C)c1)CC(C)(C)C2=O
InChIInChI=1S/C30H34N2O4S/c1-18-15-19(2)26(24-17-30(3,4)28(33)25(18)24)29(34)31-27(21-9-8-10-22(16-21)32(5)6)20-11-13-23(14-12-20)37(7,35)36/h8-16,27H,17H2,1-7H3,(H,31,34)
InChIKeyKOKMGGUKIJCAPB-UHFFFAOYSA-N
XLogP5.06
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide?
The IUPAC name of N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide (CID 44764993) is N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide.
What is the SMILES notation for N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide?
The canonical SMILES for N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide is Cc1cc(C)c2c(c1C(=O)NC(c1ccc(S(C)(=O)=O)cc1)c1cccc(N(C)C)c1)CC(C)(C)C2=O.
What is the InChIKey of N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide?
The InChIKey is KOKMGGUKIJCAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S/c1-18-15-19(2)26(24-17-30(3,4)28(33)25(18)24)29(34)31-27(21-9-8-10-22(16-21)32(5)6)20-11-13-23(14-12-20)37(7,35)36/h8-16,27H,17H2,1-7H3,(H,31,34).
What are the key properties of N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide?
N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide has a molecular weight of 518.68 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2,2,5,7-tetramethyl-1-oxo-3H-indene-4-carboxamide is sourced from PubChem (CID 44764993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).