[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide

C21H21N4O5S- — CID 4574778

IUPAC[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1OC
InChIInChI=1S/C21H22N4O5S/c1-13-11-14(2)23-21(22-13)25-31(27,28)17-8-6-16(7-9-17)24-20(26)15-5-10-18(29-3)19(12-15)30-4/h5-12H,1-4H3,(H2,22,23,24,25,26)/p-1
InChIKeyQJJVCOYDSCULMS-UHFFFAOYSA-M
MW441.49 g/mol
LogP3.76
Rot. Bonds7

About [4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide

[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide (PubChem CID 4574778) has the molecular formula C21H21N4O5S- and a molecular weight of 441.49 g/mol. Its IUPAC name is [4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide.

Molecular Properties

Compound Name[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide
PubChem CID4574778
Molecular FormulaC21H21N4O5S-
Molecular Weight441.49 g/mol
Exact Mass441.12
IUPAC Name[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide
SMILESCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1OC
InChIInChI=1S/C21H22N4O5S/c1-13-11-14(2)23-21(22-13)25-31(27,28)17-8-6-16(7-9-17)24-20(26)15-5-10-18(29-3)19(12-15)30-4/h5-12H,1-4H3,(H2,22,23,24,25,26)/p-1
InChIKeyQJJVCOYDSCULMS-UHFFFAOYSA-M
XLogP3.76
TPSA121.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,4-dimethoxy-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 1084470
[4-[(2,6-dimethoxybenzoyl)amino]phenyl]sulfonyl-pyrimidin-2-ylazanide
CID 5209976
3,4-dimethoxy-N-(4-methoxy-3-methylphenyl)benzamide
CID 110776412
N-(4-bromophenyl)-3,4-dimethoxybenzamide
CID 855033
N-[4-[(4-tert-butylbenzoyl)amino]phenyl]-3,4-dimethoxybenzamide
CID 15994045
N-[4-[(4-anilino-6-methylpyrimidin-2-yl)amino]phenyl]-3,4-dimethoxybenzamide
CID 44826831
N-(4-formylphenyl)-3,4-dimethoxybenzamide
CID 106912264
N-[2-[(3,4-dimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]-3,4-dimethoxybenzamide
CID 17273906
4-butoxy-3-methoxy-N-[4-(methylsulfamoyl)phenyl]benzamide
CID 9219667
3,4-dimethoxy-N-[4-(prop-2-enylamino)phenyl]benzamide
CID 112980100
(4-acetamidophenyl)sulfonyl-(4-methylpyrimidin-2-yl)azanide
CID 3691554
4-(difluoromethoxy)-3-methoxy-N-(4-sulfamoylphenyl)benzamide
CID 9314405

Frequently Asked Questions

What is the IUPAC name of [4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide?
The IUPAC name of [4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide (CID 4574778) is [4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide.
What is the SMILES notation for [4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide?
The canonical SMILES for [4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide is COc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1OC.
What is the InChIKey of [4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide?
The InChIKey is QJJVCOYDSCULMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22N4O5S/c1-13-11-14(2)23-21(22-13)25-31(27,28)17-8-6-16(7-9-17)24-20(26)15-5-10-18(29-3)19(12-15)30-4/h5-12H,1-4H3,(H2,22,23,24,25,26)/p-1.
What are the key properties of [4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide?
[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide has a molecular weight of 441.49 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfonyl-(4,6-dimethylpyrimidin-2-yl)azanide is sourced from PubChem (CID 4574778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).