N-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

C33H40ClN3O5S — CID 133237421

IUPACN-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCCOCCCNC(=O)C(c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C33H40ClN3O5S/c1-2-42-24-8-21-35-33(39)32(28-9-4-3-5-10-28)37(25-27-11-16-29(34)17-12-27)31(38)20-15-26-13-18-30(19-14-26)43(40,41)36-22-6-7-23-36/h3-5,9-14,16-19,32H,2,6-8,15,20-25H2,1H3,(H,35,39)
InChIKeyNNDRXBPWPVUYKO-UHFFFAOYSA-N
MW626.22 g/mol
LogP5.37
Rot. Bonds15

About N-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide

N-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (PubChem CID 133237421) has the molecular formula C33H40ClN3O5S and a molecular weight of 626.22 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
PubChem CID133237421
Molecular FormulaC33H40ClN3O5S
Molecular Weight626.22 g/mol
Exact Mass625.24
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
SMILESCCOCCCNC(=O)C(c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C33H40ClN3O5S/c1-2-42-24-8-21-35-33(39)32(28-9-4-3-5-10-28)37(25-27-11-16-29(34)17-12-27)31(38)20-15-26-13-18-30(19-14-26)43(40,41)36-22-6-7-23-36/h3-5,9-14,16-19,32H,2,6-8,15,20-25H2,1H3,(H,35,39)
InChIKeyNNDRXBPWPVUYKO-UHFFFAOYSA-N
XLogP5.37
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.22
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-N-[2-(2-methylpropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133237398
N-[(4-chlorophenyl)methyl]-N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133237400
N-[(4-methoxyphenyl)methyl]-N-[2-oxo-2-(pentylamino)-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 133238523
N-benzyl-2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]propanamide
CID 133149209
N-[(4-chlorophenyl)methyl]-N-[2-oxo-1-phenyl-2-(3-propan-2-yloxypropylamino)ethyl]-3-phenylpropanamide
CID 133237730
2-[benzyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-3-phenyl-N-(3-propan-2-yloxypropyl)propanamide
CID 133213871
2-[(4-chlorophenyl)methyl-[2-[methyl(methylsulfonyl)amino]acetyl]amino]-N-(3-ethoxypropyl)-2-phenylacetamide
CID 133237548
2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-[(4-methylphenyl)methyl]propanamide
CID 133149210
2-[(4-chlorophenyl)methyl-[3-[4-(ethylsulfamoyl)phenyl]propanoyl]amino]-N-(3-ethoxypropyl)propanamide
CID 133149191
2-[(4-chlorophenyl)methyl-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]amino]-2-phenyl-N-(2-phenylethyl)acetamide
CID 133237271
N-[(4-chlorophenyl)methyl]-3-[4-(ethylsulfamoyl)phenyl]-N-[2-oxo-1-phenyl-2-(2-phenylethylamino)ethyl]propanamide
CID 133237376
2-[(4-chlorophenyl)methyl-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]amino]-N-(pyridin-4-ylmethyl)propanamide
CID 133149223

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide (CID 133237421) is N-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is CCOCCCNC(=O)C(c1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CCc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
The InChIKey is NNDRXBPWPVUYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN3O5S/c1-2-42-24-8-21-35-33(39)32(28-9-4-3-5-10-28)37(25-27-11-16-29(34)17-12-27)31(38)20-15-26-13-18-30(19-14-26)43(40,41)36-22-6-7-23-36/h3-5,9-14,16-19,32H,2,6-8,15,20-25H2,1H3,(H,35,39).
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide?
N-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide has a molecular weight of 626.22 g/mol, XLogP of 5.37, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[2-(3-ethoxypropylamino)-2-oxo-1-phenylethyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 133237421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).