N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-pentanoylpiperidin-4-yl)acetamide

C25H40ClN3O5S — CID 46108225

IUPACN-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-pentanoylpiperidin-4-yl)acetamide
SMILESCCCCC(=O)N1CCC(N(Cc2ccc(Cl)cc2)C(=O)CN(CCOC)S(=O)(=O)CCC)CC1
InChIInChI=1S/C25H40ClN3O5S/c1-4-6-7-24(30)27-14-12-23(13-15-27)29(19-21-8-10-22(26)11-9-21)25(31)20-28(16-17-34-3)35(32,33)18-5-2/h8-11,23H,4-7,12-20H2,1-3H3
InChIKeyITLRRBKVJRAAQW-UHFFFAOYSA-N
MW530.13 g/mol
LogP3.54
Rot. Bonds14

About N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-pentanoylpiperidin-4-yl)acetamide

N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-pentanoylpiperidin-4-yl)acetamide (PubChem CID 46108225) has the molecular formula C25H40ClN3O5S and a molecular weight of 530.13 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-pentanoylpiperidin-4-yl)acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-pentanoylpiperidin-4-yl)acetamide
PubChem CID46108225
Molecular FormulaC25H40ClN3O5S
Molecular Weight530.13 g/mol
Exact Mass529.24
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-pentanoylpiperidin-4-yl)acetamide
SMILESCCCCC(=O)N1CCC(N(Cc2ccc(Cl)cc2)C(=O)CN(CCOC)S(=O)(=O)CCC)CC1
InChIInChI=1S/C25H40ClN3O5S/c1-4-6-7-24(30)27-14-12-23(13-15-27)29(19-21-8-10-22(26)11-9-21)25(31)20-28(16-17-34-3)35(32,33)18-5-2/h8-11,23H,4-7,12-20H2,1-3H3
InChIKeyITLRRBKVJRAAQW-UHFFFAOYSA-N
XLogP3.54
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.13
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-pentanoylpiperidin-4-yl)acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-pentanoylpiperidin-4-yl)acetamide (CID 46108225) is N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-pentanoylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-pentanoylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-pentanoylpiperidin-4-yl)acetamide is CCCCC(=O)N1CCC(N(Cc2ccc(Cl)cc2)C(=O)CN(CCOC)S(=O)(=O)CCC)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-pentanoylpiperidin-4-yl)acetamide?
The InChIKey is ITLRRBKVJRAAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40ClN3O5S/c1-4-6-7-24(30)27-14-12-23(13-15-27)29(19-21-8-10-22(26)11-9-21)25(31)20-28(16-17-34-3)35(32,33)18-5-2/h8-11,23H,4-7,12-20H2,1-3H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-pentanoylpiperidin-4-yl)acetamide?
N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-pentanoylpiperidin-4-yl)acetamide has a molecular weight of 530.13 g/mol, XLogP of 3.54, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[2-methoxyethyl(propylsulfonyl)amino]-N-(1-pentanoylpiperidin-4-yl)acetamide is sourced from PubChem (CID 46108225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).