N-(benzenesulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide

C28H26N4O5S — CID 86278019

IUPACN-(benzenesulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide
SMILESCCCOc1ccc(C(=O)NS(=O)(=O)c2ccccc2)cc1CNC(=O)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C28H26N4O5S/c1-2-17-37-25-14-13-22(28(34)32-38(35,36)24-7-4-3-5-8-24)18-23(25)19-31-27(33)21-11-9-20(10-12-21)26-29-15-6-16-30-26/h3-16,18H,2,17,19H2,1H3,(H,31,33)(H,32,34)
InChIKeyQEJZUENJDZMHGE-UHFFFAOYSA-N
MW530.61 g/mol
LogP3.98
Rot. Bonds10

About N-(benzenesulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide

N-(benzenesulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide (PubChem CID 86278019) has the molecular formula C28H26N4O5S and a molecular weight of 530.61 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide
PubChem CID86278019
Molecular FormulaC28H26N4O5S
Molecular Weight530.61 g/mol
Exact Mass530.16
IUPAC NameN-(benzenesulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide
SMILESCCCOc1ccc(C(=O)NS(=O)(=O)c2ccccc2)cc1CNC(=O)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C28H26N4O5S/c1-2-17-37-25-14-13-22(28(34)32-38(35,36)24-7-4-3-5-8-24)18-23(25)19-31-27(33)21-11-9-20(10-12-21)26-29-15-6-16-30-26/h3-16,18H,2,17,19H2,1H3,(H,31,33)(H,32,34)
InChIKeyQEJZUENJDZMHGE-UHFFFAOYSA-N
XLogP3.98
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.61
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2r)-2-Benzyl-3-[4-Propoxy-3-({[4-(Pyrimidin-2-Yl)benzoyl]amino}methyl)phenyl]propanoic Acid
CID 56929500
N'-(benzenesulfonyl)-3-methoxy-5-pyrimidin-2-ylbenzohydrazide
CID 135298634
N-(Benzylsulfonyl)-4-Propoxy-3-({[4-(Pyrimidin-2-Yl)benzoyl]amino}methyl)benzamide
CID 118704890
4-propoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 6892851
4-ethoxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 6892875
4-propan-2-yloxy-N-[(E)-[5-[4-(pyrimidin-2-ylsulfamoyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 6893114
4-(2-((6-methyl-4-oxo-4H-chromen-3-yl)methyleneamino)pyrimidin-4-ylamino)benzenesulfonamide
CID 11533895
(S)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-N-((1-sulfamoylpiperidin-4-yl)methyl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886166
(S)-N-(3-(methylsulfonyl)propyl)-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-5-carboxamide
CID 46886190
2-Benzyl-3-[4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 76461182
N-[[4-[(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)methyl]phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 145976926
6-[2-[3-(methylsulfamoyl)anilino]pyrimidin-4-yl]oxy-N-phenylnaphthalene-1-carboxamide
CID 127041475

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide?
The IUPAC name of N-(benzenesulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide (CID 86278019) is N-(benzenesulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide?
The canonical SMILES for N-(benzenesulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide is CCCOc1ccc(C(=O)NS(=O)(=O)c2ccccc2)cc1CNC(=O)c1ccc(-c2ncccn2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide?
The InChIKey is QEJZUENJDZMHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5S/c1-2-17-37-25-14-13-22(28(34)32-38(35,36)24-7-4-3-5-8-24)18-23(25)19-31-27(33)21-11-9-20(10-12-21)26-29-15-6-16-30-26/h3-16,18H,2,17,19H2,1H3,(H,31,33)(H,32,34).
What are the key properties of N-(benzenesulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide?
N-(benzenesulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide has a molecular weight of 530.61 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide is sourced from PubChem (CID 86278019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).