2-cyclopropyl-4-[[2-[4-(cyclopropylmethylsulfonyl)phenyl]acetyl]amino]-N-pyridin-3-ylbenzamide

C27H27N3O4S — CID 175387640

IUPAC2-cyclopropyl-4-[[2-[4-(cyclopropylmethylsulfonyl)phenyl]acetyl]amino]-N-pyridin-3-ylbenzamide
SMILESO=C(Cc1ccc(S(=O)(=O)CC2CC2)cc1)Nc1ccc(C(=O)Nc2cccnc2)c(C2CC2)c1
InChIInChI=1S/C27H27N3O4S/c31-26(14-18-5-10-23(11-6-18)35(33,34)17-19-3-4-19)29-21-9-12-24(25(15-21)20-7-8-20)27(32)30-22-2-1-13-28-16-22/h1-2,5-6,9-13,15-16,19-20H,3-4,7-8,14,17H2,(H,29,31)(H,30,32)
InChIKeyCXWSAGLFHIBZOW-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.58
Rot. Bonds9

About 2-cyclopropyl-4-[[2-[4-(cyclopropylmethylsulfonyl)phenyl]acetyl]amino]-N-pyridin-3-ylbenzamide

2-cyclopropyl-4-[[2-[4-(cyclopropylmethylsulfonyl)phenyl]acetyl]amino]-N-pyridin-3-ylbenzamide (PubChem CID 175387640) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is 2-cyclopropyl-4-[[2-[4-(cyclopropylmethylsulfonyl)phenyl]acetyl]amino]-N-pyridin-3-ylbenzamide.

Molecular Properties

Compound Name2-cyclopropyl-4-[[2-[4-(cyclopropylmethylsulfonyl)phenyl]acetyl]amino]-N-pyridin-3-ylbenzamide
PubChem CID175387640
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC Name2-cyclopropyl-4-[[2-[4-(cyclopropylmethylsulfonyl)phenyl]acetyl]amino]-N-pyridin-3-ylbenzamide
SMILESO=C(Cc1ccc(S(=O)(=O)CC2CC2)cc1)Nc1ccc(C(=O)Nc2cccnc2)c(C2CC2)c1
InChIInChI=1S/C27H27N3O4S/c31-26(14-18-5-10-23(11-6-18)35(33,34)17-19-3-4-19)29-21-9-12-24(25(15-21)20-7-8-20)27(32)30-22-2-1-13-28-16-22/h1-2,5-6,9-13,15-16,19-20H,3-4,7-8,14,17H2,(H,29,31)(H,30,32)
InChIKeyCXWSAGLFHIBZOW-UHFFFAOYSA-N
XLogP4.58
TPSA105.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[2-oxo-2-(pyridin-3-ylamino)ethyl]phenyl]-N-pyridin-3-ylacetamide
CID 177434462
2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-pyridinyl]acetamide
CID 122622379
2-cyclopropyl-N-pyridin-3-ylacetamide
CID 131129634
2-(4-methylphenyl)-N-pyridin-3-ylacetamide
CID 890802
N-cyclopropyl-2-[4-[(2-pyridin-3-ylacetyl)amino]phenyl]acetamide
CID 131905029
2-(cyclopropylmethylamino)-N-pyridin-3-ylacetamide;dihydrochloride
CID 119827153
2-[4-(cyclopropylmethylsulfonyl)phenyl]-N-[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)phenyl]acetamide
CID 122622440
4-(aminomethyl)-2-fluoro-N-pyridin-3-ylbenzamide
CID 70655233
2-methyl-4-[[4-(pyridin-3-ylcarbamoyl)phenyl]methylsulfamoyl]benzoic acid
CID 118158424
2-cyclopropyl-N-pyridin-3-ylquinoline-4-carboxamide
CID 31745720
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-pyridin-3-ylacetamide
CID 77001775
2-chloro-5-[(3-cyclopropyl-5-fluorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 68848669

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[[2-[4-(cyclopropylmethylsulfonyl)phenyl]acetyl]amino]-N-pyridin-3-ylbenzamide?
The IUPAC name of 2-cyclopropyl-4-[[2-[4-(cyclopropylmethylsulfonyl)phenyl]acetyl]amino]-N-pyridin-3-ylbenzamide (CID 175387640) is 2-cyclopropyl-4-[[2-[4-(cyclopropylmethylsulfonyl)phenyl]acetyl]amino]-N-pyridin-3-ylbenzamide.
What is the SMILES notation for 2-cyclopropyl-4-[[2-[4-(cyclopropylmethylsulfonyl)phenyl]acetyl]amino]-N-pyridin-3-ylbenzamide?
The canonical SMILES for 2-cyclopropyl-4-[[2-[4-(cyclopropylmethylsulfonyl)phenyl]acetyl]amino]-N-pyridin-3-ylbenzamide is O=C(Cc1ccc(S(=O)(=O)CC2CC2)cc1)Nc1ccc(C(=O)Nc2cccnc2)c(C2CC2)c1.
What is the InChIKey of 2-cyclopropyl-4-[[2-[4-(cyclopropylmethylsulfonyl)phenyl]acetyl]amino]-N-pyridin-3-ylbenzamide?
The InChIKey is CXWSAGLFHIBZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c31-26(14-18-5-10-23(11-6-18)35(33,34)17-19-3-4-19)29-21-9-12-24(25(15-21)20-7-8-20)27(32)30-22-2-1-13-28-16-22/h1-2,5-6,9-13,15-16,19-20H,3-4,7-8,14,17H2,(H,29,31)(H,30,32).
What are the key properties of 2-cyclopropyl-4-[[2-[4-(cyclopropylmethylsulfonyl)phenyl]acetyl]amino]-N-pyridin-3-ylbenzamide?
2-cyclopropyl-4-[[2-[4-(cyclopropylmethylsulfonyl)phenyl]acetyl]amino]-N-pyridin-3-ylbenzamide has a molecular weight of 489.60 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[[2-[4-(cyclopropylmethylsulfonyl)phenyl]acetyl]amino]-N-pyridin-3-ylbenzamide is sourced from PubChem (CID 175387640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).