2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C22H29N3O4S — CID 55838681

IUPAC2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccc(OC)cc1
InChIInChI=1S/C22H29N3O4S/c1-3-24(16-18-9-11-20(29-2)12-10-18)17-22(26)23-19-7-6-8-21(15-19)30(27,28)25-13-4-5-14-25/h6-12,15H,3-5,13-14,16-17H2,1-2H3,(H,23,26)
InChIKeyHLWJJWDSXVVCSJ-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.94
Rot. Bonds9

About 2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 55838681) has the molecular formula C22H29N3O4S and a molecular weight of 431.56 g/mol. Its IUPAC name is 2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID55838681
Molecular FormulaC22H29N3O4S
Molecular Weight431.56 g/mol
Exact Mass431.19
IUPAC Name2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESCCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccc(OC)cc1
InChIInChI=1S/C22H29N3O4S/c1-3-24(16-18-9-11-20(29-2)12-10-18)17-22(26)23-19-7-6-8-21(15-19)30(27,28)25-13-4-5-14-25/h6-12,15H,3-5,13-14,16-17H2,1-2H3,(H,23,26)
InChIKeyHLWJJWDSXVVCSJ-UHFFFAOYSA-N
XLogP2.94
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-chlorophenyl)methyl-ethylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 52682337
2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 27652183
2-[(3-methoxyphenyl)methyl-methylamino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8794719
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
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
5-(4-methoxyphenyl)-5-oxo-N-(3-piperidin-1-ylsulfonylphenyl)pentanamide
CID 55905335
3-[methyl-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl]amino]propanoic acid
CID 119911319
methyl 2-[4-[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethoxy]phenyl]acetate
CID 26054421
2-[(2-methoxyphenyl)methyl-methylamino]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 4786767
2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 8692183

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 55838681) is 2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is CCN(CC(=O)Nc1cccc(S(=O)(=O)N2CCCC2)c1)Cc1ccc(OC)cc1.
What is the InChIKey of 2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is HLWJJWDSXVVCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4S/c1-3-24(16-18-9-11-20(29-2)12-10-18)17-22(26)23-19-7-6-8-21(15-19)30(27,28)25-13-4-5-14-25/h6-12,15H,3-5,13-14,16-17H2,1-2H3,(H,23,26).
What are the key properties of 2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 431.56 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[(4-methoxyphenyl)methyl]amino]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 55838681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).