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

C29H28N4O5S — CID 118704890

IUPACN-benzylsulfonyl-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide
SMILESCCCOc1ccc(C(=O)NS(=O)(=O)Cc2ccccc2)cc1CNC(=O)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C29H28N4O5S/c1-2-17-38-26-14-13-24(29(35)33-39(36,37)20-21-7-4-3-5-8-21)18-25(26)19-32-28(34)23-11-9-22(10-12-23)27-30-15-6-16-31-27/h3-16,18H,2,17,19-20H2,1H3,(H,32,34)(H,33,35)
InChIKeyJNDTXHSMALXHGN-UHFFFAOYSA-N
MW544.63 g/mol
LogP4.12
Rot. Bonds11

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

N-benzylsulfonyl-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide (PubChem CID 118704890) has the molecular formula C29H28N4O5S and a molecular weight of 544.63 g/mol. Its IUPAC name is N-benzylsulfonyl-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-benzylsulfonyl-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide
PubChem CID118704890
Molecular FormulaC29H28N4O5S
Molecular Weight544.63 g/mol
Exact Mass544.18
IUPAC NameN-benzylsulfonyl-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide
SMILESCCCOc1ccc(C(=O)NS(=O)(=O)Cc2ccccc2)cc1CNC(=O)c1ccc(-c2ncccn2)cc1
InChIInChI=1S/C29H28N4O5S/c1-2-17-38-26-14-13-24(29(35)33-39(36,37)20-21-7-4-3-5-8-21)18-25(26)19-32-28(34)23-11-9-22(10-12-23)27-30-15-6-16-31-27/h3-16,18H,2,17,19-20H2,1H3,(H,32,34)(H,33,35)
InChIKeyJNDTXHSMALXHGN-UHFFFAOYSA-N
XLogP4.12
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.63
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide?
The IUPAC name of N-benzylsulfonyl-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide (CID 118704890) is N-benzylsulfonyl-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide.
What is the SMILES notation for N-benzylsulfonyl-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide?
The canonical SMILES for N-benzylsulfonyl-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide is CCCOc1ccc(C(=O)NS(=O)(=O)Cc2ccccc2)cc1CNC(=O)c1ccc(-c2ncccn2)cc1.
What is the InChIKey of N-benzylsulfonyl-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide?
The InChIKey is JNDTXHSMALXHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O5S/c1-2-17-38-26-14-13-24(29(35)33-39(36,37)20-21-7-4-3-5-8-21)18-25(26)19-32-28(34)23-11-9-22(10-12-23)27-30-15-6-16-31-27/h3-16,18H,2,17,19-20H2,1H3,(H,32,34)(H,33,35).
What are the key properties of N-benzylsulfonyl-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide?
N-benzylsulfonyl-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide has a molecular weight of 544.63 g/mol, XLogP of 4.12, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-4-propoxy-3-[[(4-pyrimidin-2-ylbenzoyl)amino]methyl]benzamide is sourced from PubChem (CID 118704890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).