N-[5-[3-chloro-4-[cyano(phenyl)methyl]anilino]pentyl]propane-2-sulfonamide

C22H28ClN3O2S — CID 70938957

IUPACN-[5-[3-chloro-4-[cyano(phenyl)methyl]anilino]pentyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCCCNc1ccc(C(C#N)c2ccccc2)c(Cl)c1
InChIInChI=1S/C22H28ClN3O2S/c1-17(2)29(27,28)26-14-8-4-7-13-25-19-11-12-20(22(23)15-19)21(16-24)18-9-5-3-6-10-18/h3,5-6,9-12,15,17,21,25-26H,4,7-8,13-14H2,1-2H3
InChIKeyYOVUIBDGGKRARV-UHFFFAOYSA-N
MW434.01 g/mol
LogP4.91
Rot. Bonds11

About N-[5-[3-chloro-4-[cyano(phenyl)methyl]anilino]pentyl]propane-2-sulfonamide

N-[5-[3-chloro-4-[cyano(phenyl)methyl]anilino]pentyl]propane-2-sulfonamide (PubChem CID 70938957) has the molecular formula C22H28ClN3O2S and a molecular weight of 434.01 g/mol. Its IUPAC name is N-[5-[3-chloro-4-[cyano(phenyl)methyl]anilino]pentyl]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[5-[3-chloro-4-[cyano(phenyl)methyl]anilino]pentyl]propane-2-sulfonamide
PubChem CID70938957
Molecular FormulaC22H28ClN3O2S
Molecular Weight434.01 g/mol
Exact Mass433.16
IUPAC NameN-[5-[3-chloro-4-[cyano(phenyl)methyl]anilino]pentyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NCCCCCNc1ccc(C(C#N)c2ccccc2)c(Cl)c1
InChIInChI=1S/C22H28ClN3O2S/c1-17(2)29(27,28)26-14-8-4-7-13-25-19-11-12-20(22(23)15-19)21(16-24)18-9-5-3-6-10-18/h3,5-6,9-12,15,17,21,25-26H,4,7-8,13-14H2,1-2H3
InChIKeyYOVUIBDGGKRARV-UHFFFAOYSA-N
XLogP4.91
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.01
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-chloro-4-[cyano(phenyl)methyl]anilino]pentyl]propane-2-sulfonamide?
The IUPAC name of N-[5-[3-chloro-4-[cyano(phenyl)methyl]anilino]pentyl]propane-2-sulfonamide (CID 70938957) is N-[5-[3-chloro-4-[cyano(phenyl)methyl]anilino]pentyl]propane-2-sulfonamide.
What is the SMILES notation for N-[5-[3-chloro-4-[cyano(phenyl)methyl]anilino]pentyl]propane-2-sulfonamide?
The canonical SMILES for N-[5-[3-chloro-4-[cyano(phenyl)methyl]anilino]pentyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NCCCCCNc1ccc(C(C#N)c2ccccc2)c(Cl)c1.
What is the InChIKey of N-[5-[3-chloro-4-[cyano(phenyl)methyl]anilino]pentyl]propane-2-sulfonamide?
The InChIKey is YOVUIBDGGKRARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O2S/c1-17(2)29(27,28)26-14-8-4-7-13-25-19-11-12-20(22(23)15-19)21(16-24)18-9-5-3-6-10-18/h3,5-6,9-12,15,17,21,25-26H,4,7-8,13-14H2,1-2H3.
What are the key properties of N-[5-[3-chloro-4-[cyano(phenyl)methyl]anilino]pentyl]propane-2-sulfonamide?
N-[5-[3-chloro-4-[cyano(phenyl)methyl]anilino]pentyl]propane-2-sulfonamide has a molecular weight of 434.01 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-chloro-4-[cyano(phenyl)methyl]anilino]pentyl]propane-2-sulfonamide is sourced from PubChem (CID 70938957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).