N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2-(2,3-dimethylanilino)pyridine-3-carboxamide

C30H32N4O3S — CID 44764595

IUPACN-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2-(2,3-dimethylanilino)pyridine-3-carboxamide
SMILESCc1cccc(Nc2ncccc2C(=O)NC(c2ccc(S(C)(=O)=O)cc2)c2cccc(N(C)C)c2)c1C
InChIInChI=1S/C30H32N4O3S/c1-20-9-6-13-27(21(20)2)32-29-26(12-8-18-31-29)30(35)33-28(23-10-7-11-24(19-23)34(3)4)22-14-16-25(17-15-22)38(5,36)37/h6-19,28H,1-5H3,(H,31,32)(H,33,35)
InChIKeyAIIROWQWPYIAMA-UHFFFAOYSA-N
MW528.68 g/mol
LogP5.43
Rot. Bonds8

About N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2-(2,3-dimethylanilino)pyridine-3-carboxamide

N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2-(2,3-dimethylanilino)pyridine-3-carboxamide (PubChem CID 44764595) has the molecular formula C30H32N4O3S and a molecular weight of 528.68 g/mol. Its IUPAC name is N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2-(2,3-dimethylanilino)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2-(2,3-dimethylanilino)pyridine-3-carboxamide
PubChem CID44764595
Molecular FormulaC30H32N4O3S
Molecular Weight528.68 g/mol
Exact Mass528.22
IUPAC NameN-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2-(2,3-dimethylanilino)pyridine-3-carboxamide
SMILESCc1cccc(Nc2ncccc2C(=O)NC(c2ccc(S(C)(=O)=O)cc2)c2cccc(N(C)C)c2)c1C
InChIInChI=1S/C30H32N4O3S/c1-20-9-6-13-27(21(20)2)32-29-26(12-8-18-31-29)30(35)33-28(23-10-7-11-24(19-23)34(3)4)22-14-16-25(17-15-22)38(5,36)37/h6-19,28H,1-5H3,(H,31,32)(H,33,35)
InChIKeyAIIROWQWPYIAMA-UHFFFAOYSA-N
XLogP5.43
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.68
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

n-Isopropyl-1-[3-(4-methylsulfonylphenyl)phenyl]-1,4-dihydro[1,8]naphthyridin-4-one-3-carboxamide
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CID 10274246
N-methyl-2-[[5-methyl-2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzamide
CID 44526249
N-methyl-4-(2-methylsulfonylanilino)-6-(pyridin-2-ylamino)pyridine-3-carboxamide
CID 75201717
N-cyclopropyl-1-(3-(6-(methylsulfonyl)pyridin-3-yl)phenyl)-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxamide
CID 10183035
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CID 10831510
2-[[4-(dimethylsulfamoyl)benzoyl]amino]-N-pyridin-2-ylbenzamide
CID 990951
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CID 1441125
N-methyl-6-[(4-methyl-2-pyridinyl)amino]-4-(2-methylsulfonylanilino)pyridine-3-carboxamide
CID 75201718
2-[4-[4-[[5-(Trifluoromethyl)-2-pyridinyl]amino]cyclohexyl]sulfonylphenyl]benzamide
CID 145984425
4-[[3-[(4-Methylsulfonylbenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
CID 66763053
3-Methyl-7-(4-methylsulfonylphenyl)-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
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Frequently Asked Questions

What is the IUPAC name of N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2-(2,3-dimethylanilino)pyridine-3-carboxamide?
The IUPAC name of N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2-(2,3-dimethylanilino)pyridine-3-carboxamide (CID 44764595) is N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2-(2,3-dimethylanilino)pyridine-3-carboxamide.
What is the SMILES notation for N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2-(2,3-dimethylanilino)pyridine-3-carboxamide?
The canonical SMILES for N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2-(2,3-dimethylanilino)pyridine-3-carboxamide is Cc1cccc(Nc2ncccc2C(=O)NC(c2ccc(S(C)(=O)=O)cc2)c2cccc(N(C)C)c2)c1C.
What is the InChIKey of N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2-(2,3-dimethylanilino)pyridine-3-carboxamide?
The InChIKey is AIIROWQWPYIAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O3S/c1-20-9-6-13-27(21(20)2)32-29-26(12-8-18-31-29)30(35)33-28(23-10-7-11-24(19-23)34(3)4)22-14-16-25(17-15-22)38(5,36)37/h6-19,28H,1-5H3,(H,31,32)(H,33,35).
What are the key properties of N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2-(2,3-dimethylanilino)pyridine-3-carboxamide?
N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2-(2,3-dimethylanilino)pyridine-3-carboxamide has a molecular weight of 528.68 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(dimethylamino)phenyl]-(4-methylsulfonylphenyl)methyl]-2-(2,3-dimethylanilino)pyridine-3-carboxamide is sourced from PubChem (CID 44764595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).