N-[3-[(3-chloro-2-fluorophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide

C19H17ClFN3O4S — CID 18381770

IUPACN-[3-[(3-chloro-2-fluorophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
SMILESN#CCNC(=O)C(CS(=O)(=O)Cc1cccc(Cl)c1F)NC(=O)c1ccccc1
InChIInChI=1S/C19H17ClFN3O4S/c20-15-8-4-7-14(17(15)21)11-29(27,28)12-16(19(26)23-10-9-22)24-18(25)13-5-2-1-3-6-13/h1-8,16H,10-12H2,(H,23,26)(H,24,25)
InChIKeyGKMNHAHUHLILLI-UHFFFAOYSA-N
MW437.88 g/mol
LogP1.83
Rot. Bonds8

About N-[3-[(3-chloro-2-fluorophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide

N-[3-[(3-chloro-2-fluorophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide (PubChem CID 18381770) has the molecular formula C19H17ClFN3O4S and a molecular weight of 437.88 g/mol. Its IUPAC name is N-[3-[(3-chloro-2-fluorophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-[(3-chloro-2-fluorophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
PubChem CID18381770
Molecular FormulaC19H17ClFN3O4S
Molecular Weight437.88 g/mol
Exact Mass437.06
IUPAC NameN-[3-[(3-chloro-2-fluorophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide
SMILESN#CCNC(=O)C(CS(=O)(=O)Cc1cccc(Cl)c1F)NC(=O)c1ccccc1
InChIInChI=1S/C19H17ClFN3O4S/c20-15-8-4-7-14(17(15)21)11-29(27,28)12-16(19(26)23-10-9-22)24-18(25)13-5-2-1-3-6-13/h1-8,16H,10-12H2,(H,23,26)(H,24,25)
InChIKeyGKMNHAHUHLILLI-UHFFFAOYSA-N
XLogP1.83
TPSA116.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.88
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-chloro-2-fluorophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[3-[(3-chloro-2-fluorophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide (CID 18381770) is N-[3-[(3-chloro-2-fluorophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[3-[(3-chloro-2-fluorophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[3-[(3-chloro-2-fluorophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide is N#CCNC(=O)C(CS(=O)(=O)Cc1cccc(Cl)c1F)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-[(3-chloro-2-fluorophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide?
The InChIKey is GKMNHAHUHLILLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN3O4S/c20-15-8-4-7-14(17(15)21)11-29(27,28)12-16(19(26)23-10-9-22)24-18(25)13-5-2-1-3-6-13/h1-8,16H,10-12H2,(H,23,26)(H,24,25).
What are the key properties of N-[3-[(3-chloro-2-fluorophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide?
N-[3-[(3-chloro-2-fluorophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide has a molecular weight of 437.88 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-chloro-2-fluorophenyl)methylsulfonyl]-1-(cyanomethylamino)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 18381770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).