2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide

C19H20ClN3O4S — CID 100797095

IUPAC2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide
SMILESCCN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C19H20ClN3O4S/c1-3-23(28(25,26)16-8-9-18(27-2)17(20)12-16)13-19(24)22-15-6-4-14(5-7-15)10-11-21/h4-9,12H,3,10,13H2,1-2H3,(H,22,24)
InChIKeyJJNIARBLDJSNKR-UHFFFAOYSA-N
MW421.91 g/mol
LogP3.06
Rot. Bonds8

About 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide

2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide (PubChem CID 100797095) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide
PubChem CID100797095
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC Name2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide
SMILESCCN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C19H20ClN3O4S/c1-3-23(28(25,26)16-8-9-18(27-2)17(20)12-16)13-19(24)22-15-6-4-14(5-7-15)10-11-21/h4-9,12H,3,10,13H2,1-2H3,(H,22,24)
InChIKeyJJNIARBLDJSNKR-UHFFFAOYSA-N
XLogP3.06
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(1-cyanocyclopropyl)phenyl]acetamide
CID 100798613
2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 92645661
2-[(3-chloro-4-methoxyphenyl)sulfonyl-cyclohexylamino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100797114
N-[4-(cyanomethyl)phenyl]-2-[ethyl-(4-methylphenyl)sulfonylamino]acetamide
CID 100798669
2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)-N-[4-(cyanomethyl)phenyl]acetamide
CID 1278378
2-[benzenesulfonyl(ethyl)amino]-N-[4-(cyanomethyl)phenyl]acetamide
CID 100798933
N-[4-(cyanomethyl)phenyl]-2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 100796916
2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]-N-(4-chlorophenyl)acetamide
CID 45373905
2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetamide
CID 100798066
ethyl 2-[4-[[2-[(3-chloro-4-ethoxyphenyl)sulfonyl-ethylamino]acetyl]amino]phenyl]acetate
CID 100798064
methyl 2-[[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]amino]-4,5-dimethoxybenzoate
CID 92645730
N-(4-acetamidophenyl)-2-[[3-chloro-4-(difluoromethoxy)phenyl]sulfonyl-ethylamino]acetamide
CID 37496456

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide (CID 100797095) is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide is CCN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide?
The InChIKey is JJNIARBLDJSNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-3-23(28(25,26)16-8-9-18(27-2)17(20)12-16)13-19(24)22-15-6-4-14(5-7-15)10-11-21/h4-9,12H,3,10,13H2,1-2H3,(H,22,24).
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide?
2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide has a molecular weight of 421.91 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]-N-[4-(cyanomethyl)phenyl]acetamide is sourced from PubChem (CID 100797095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).