4-chloro-N-(3-cyanopropylsulfonyl)benzamide

C11H11ClN2O3S — CID 75444980

IUPAC4-chloro-N-(3-cyanopropylsulfonyl)benzamide
SMILESN#CCCCS(=O)(=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O3S/c12-10-5-3-9(4-6-10)11(15)14-18(16,17)8-2-1-7-13/h3-6H,1-2,8H2,(H,14,15)
InChIKeyKVWSCJAAKONIKE-UHFFFAOYSA-N
MW286.74 g/mol
LogP1.70
Rot. Bonds5

About 4-chloro-N-(3-cyanopropylsulfonyl)benzamide

4-chloro-N-(3-cyanopropylsulfonyl)benzamide (PubChem CID 75444980) has the molecular formula C11H11ClN2O3S and a molecular weight of 286.74 g/mol. Its IUPAC name is 4-chloro-N-(3-cyanopropylsulfonyl)benzamide.

Molecular Properties

Compound Name4-chloro-N-(3-cyanopropylsulfonyl)benzamide
PubChem CID75444980
Molecular FormulaC11H11ClN2O3S
Molecular Weight286.74 g/mol
Exact Mass286.02
IUPAC Name4-chloro-N-(3-cyanopropylsulfonyl)benzamide
SMILESN#CCCCS(=O)(=O)NC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H11ClN2O3S/c12-10-5-3-9(4-6-10)11(15)14-18(16,17)8-2-1-7-13/h3-6H,1-2,8H2,(H,14,15)
InChIKeyKVWSCJAAKONIKE-UHFFFAOYSA-N
XLogP1.70
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.74
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-chloro-N-hydroxybenzamide
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CID 11783188
5-(4-chlorophenyl)hex-5-enenitrile
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CID 2355220
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CID 75442646
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CID 78796616

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-cyanopropylsulfonyl)benzamide?
The IUPAC name of 4-chloro-N-(3-cyanopropylsulfonyl)benzamide (CID 75444980) is 4-chloro-N-(3-cyanopropylsulfonyl)benzamide.
What is the SMILES notation for 4-chloro-N-(3-cyanopropylsulfonyl)benzamide?
The canonical SMILES for 4-chloro-N-(3-cyanopropylsulfonyl)benzamide is N#CCCCS(=O)(=O)NC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(3-cyanopropylsulfonyl)benzamide?
The InChIKey is KVWSCJAAKONIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O3S/c12-10-5-3-9(4-6-10)11(15)14-18(16,17)8-2-1-7-13/h3-6H,1-2,8H2,(H,14,15).
What are the key properties of 4-chloro-N-(3-cyanopropylsulfonyl)benzamide?
4-chloro-N-(3-cyanopropylsulfonyl)benzamide has a molecular weight of 286.74 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-cyanopropylsulfonyl)benzamide is sourced from PubChem (CID 75444980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).