2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C21H26ClN3O3S — CID 52682337

IUPAC2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1cccc(Cl)c1
InChIInChI=1S/C21H26ClN3O3S/c1-2-24(15-17-7-5-8-18(22)13-17)16-21(26)23-19-9-6-10-20(14-19)29(27,28)25-11-3-4-12-25/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,23,26)
InChIKeyQJUZNJBZPPJHFD-UHFFFAOYSA-N
MW435.98 g/mol
LogP3.59
Rot. Bonds8

About 2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 52682337) has the molecular formula C21H26ClN3O3S and a molecular weight of 435.98 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID52682337
Molecular FormulaC21H26ClN3O3S
Molecular Weight435.98 g/mol
Exact Mass435.14
IUPAC Name2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1cccc(Cl)c1
InChIInChI=1S/C21H26ClN3O3S/c1-2-24(15-17-7-5-8-18(22)13-17)16-21(26)23-19-9-6-10-20(14-19)29(27,28)25-11-3-4-12-25/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,23,26)
InChIKeyQJUZNJBZPPJHFD-UHFFFAOYSA-N
XLogP3.59
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.98
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 55838681
2-[ethyl(thiophen-2-ylmethyl)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8718133
3-[benzyl(ethyl)amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 112807048
2-[(3-chlorophenyl)methyl-ethylamino]-N-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]acetamide
CID 55741970
2-[(3-chlorophenyl)methyl-ethylamino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 52682345
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[benzyl(ethyl)amino]acetamide
CID 8563826
2-[benzyl(ethyl)amino]-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 8541265
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8794719
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8692183
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid
CID 119911319

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 52682337) is 2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is CCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is QJUZNJBZPPJHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3S/c1-2-24(15-17-7-5-8-18(22)13-17)16-21(26)23-19-9-6-10-20(14-19)29(27,28)25-11-3-4-12-25/h5-10,13-14H,2-4,11-12,15-16H2,1H3,(H,23,26).
What are the key properties of 2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 435.98 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 52682337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).