2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-pentylacetamide

C21H27ClN2O3S — CID 126393057

IUPAC2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2O3S/c1-3-4-5-13-23-21(25)16-24(15-18-8-6-7-17(2)14-18)28(26,27)20-11-9-19(22)10-12-20/h6-12,14H,3-5,13,15-16H2,1-2H3,(H,23,25)
InChIKeyLYORUILDNRMGRE-UHFFFAOYSA-N
MW422.98 g/mol
LogP4.15
Rot. Bonds10

About 2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-pentylacetamide

2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-pentylacetamide (PubChem CID 126393057) has the molecular formula C21H27ClN2O3S and a molecular weight of 422.98 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-pentylacetamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-pentylacetamide
PubChem CID126393057
Molecular FormulaC21H27ClN2O3S
Molecular Weight422.98 g/mol
Exact Mass422.14
IUPAC Name2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-pentylacetamide
SMILESCCCCCNC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H27ClN2O3S/c1-3-4-5-13-23-21(25)16-24(15-18-8-6-7-17(2)14-18)28(26,27)20-11-9-19(22)10-12-20/h6-12,14H,3-5,13,15-16H2,1-2H3,(H,23,25)
InChIKeyLYORUILDNRMGRE-UHFFFAOYSA-N
XLogP4.15
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.98
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-(naphthalen-1-ylmethyl)acetamide
CID 100792176
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-butylacetamide
CID 126067032
2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 126095141
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-pentylacetamide
CID 2204806
N-(5-chloro-2-methylphenyl)-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069224
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(3-ethoxypropyl)acetamide
CID 21380398
N-(3,5-dichlorophenyl)-2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126069194
2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-[(Z)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 137051503
N-butyl-2-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132945698
2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 126073003
2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-[(1S)-1-(2,4,5-trimethylphenyl)ethyl]acetamide
CID 30401175
2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-[(E)-thiophen-2-ylmethylideneamino]acetamide
CID 6876519

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-pentylacetamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-pentylacetamide (CID 126393057) is 2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-pentylacetamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-pentylacetamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-pentylacetamide is CCCCCNC(=O)CN(Cc1cccc(C)c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-pentylacetamide?
The InChIKey is LYORUILDNRMGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3S/c1-3-4-5-13-23-21(25)16-24(15-18-8-6-7-17(2)14-18)28(26,27)20-11-9-19(22)10-12-20/h6-12,14H,3-5,13,15-16H2,1-2H3,(H,23,25).
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-pentylacetamide?
2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-pentylacetamide has a molecular weight of 422.98 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-[(3-methylphenyl)methyl]amino]-N-pentylacetamide is sourced from PubChem (CID 126393057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).