N-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide

C36H33ClN4O4S — CID 67849524

IUPACN-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide
SMILESCCCCN(Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1)C(=O)N(c1ccccc1)c1ccccn1
InChIInChI=1S/C36H33ClN4O4S/c1-2-3-25-40(36(43)41(29-13-5-4-6-14-29)34-19-11-12-24-38-34)26-27-20-22-28(23-21-27)30-15-8-10-18-33(30)46(44,45)39-35(42)31-16-7-9-17-32(31)37/h4-24H,2-3,25-26H2,1H3,(H,39,42)
InChIKeyQAAIKZFGBBNNPV-UHFFFAOYSA-N
MW653.20 g/mol
LogP8.08
Rot. Bonds11

About N-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide

N-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide (PubChem CID 67849524) has the molecular formula C36H33ClN4O4S and a molecular weight of 653.20 g/mol. Its IUPAC name is N-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide.

Molecular Properties

Compound NameN-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide
PubChem CID67849524
Molecular FormulaC36H33ClN4O4S
Molecular Weight653.20 g/mol
Exact Mass652.19
IUPAC NameN-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide
SMILESCCCCN(Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1)C(=O)N(c1ccccc1)c1ccccn1
InChIInChI=1S/C36H33ClN4O4S/c1-2-3-25-40(36(43)41(29-13-5-4-6-14-29)34-19-11-12-24-38-34)26-27-20-22-28(23-21-27)30-15-8-10-18-33(30)46(44,45)39-35(42)31-16-7-9-17-32(31)37/h4-24H,2-3,25-26H2,1H3,(H,39,42)
InChIKeyQAAIKZFGBBNNPV-UHFFFAOYSA-N
XLogP8.08
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.20
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide?
The IUPAC name of N-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide (CID 67849524) is N-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide.
What is the SMILES notation for N-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide?
The canonical SMILES for N-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide is CCCCN(Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2Cl)cc1)C(=O)N(c1ccccc1)c1ccccn1.
What is the InChIKey of N-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide?
The InChIKey is QAAIKZFGBBNNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33ClN4O4S/c1-2-3-25-40(36(43)41(29-13-5-4-6-14-29)34-19-11-12-24-38-34)26-27-20-22-28(23-21-27)30-15-8-10-18-33(30)46(44,45)39-35(42)31-16-7-9-17-32(31)37/h4-24H,2-3,25-26H2,1H3,(H,39,42).
What are the key properties of N-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide?
N-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide has a molecular weight of 653.20 g/mol, XLogP of 8.08, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[butyl-[phenyl(pyridin-2-yl)carbamoyl]amino]methyl]phenyl]phenyl]sulfonyl-2-chlorobenzamide is sourced from PubChem (CID 67849524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).