2-[5-chloro-2-(4-chlorophenoxy)-N-[2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide

C29H39Cl2N5O5S — CID 118710219

IUPAC2-[5-chloro-2-(4-chlorophenoxy)-N-[2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C29H39Cl2N5O5S/c1-33(24-11-16-36(17-12-24)42(2,39)40)29(38)21-35(20-28(37)32-13-18-34-14-3-4-15-34)26-19-23(31)7-10-27(26)41-25-8-5-22(30)6-9-25/h5-10,19,24H,3-4,11-18,20-21H2,1-2H3,(H,32,37)
InChIKeySRWIVNUJFOQFHI-UHFFFAOYSA-N
MW640.63 g/mol
LogP3.69
Rot. Bonds12

About 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide

2-[5-chloro-2-(4-chlorophenoxy)-N-[2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide (PubChem CID 118710219) has the molecular formula C29H39Cl2N5O5S and a molecular weight of 640.63 g/mol. Its IUPAC name is 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide.

Molecular Properties

Compound Name2-[5-chloro-2-(4-chlorophenoxy)-N-[2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide
PubChem CID118710219
Molecular FormulaC29H39Cl2N5O5S
Molecular Weight640.63 g/mol
Exact Mass639.20
IUPAC Name2-[5-chloro-2-(4-chlorophenoxy)-N-[2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide
SMILESCN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C29H39Cl2N5O5S/c1-33(24-11-16-36(17-12-24)42(2,39)40)29(38)21-35(20-28(37)32-13-18-34-14-3-4-15-34)26-19-23(31)7-10-27(26)41-25-8-5-22(30)6-9-25/h5-10,19,24H,3-4,11-18,20-21H2,1-2H3,(H,32,37)
InChIKeySRWIVNUJFOQFHI-UHFFFAOYSA-N
XLogP3.69
TPSA102.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.63
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The IUPAC name of 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide (CID 118710219) is 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide.
What is the SMILES notation for 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The canonical SMILES for 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide is CN(C(=O)CN(CC(=O)NCCN1CCCC1)c1cc(Cl)ccc1Oc1ccc(Cl)cc1)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
The InChIKey is SRWIVNUJFOQFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39Cl2N5O5S/c1-33(24-11-16-36(17-12-24)42(2,39)40)29(38)21-35(20-28(37)32-13-18-34-14-3-4-15-34)26-19-23(31)7-10-27(26)41-25-8-5-22(30)6-9-25/h5-10,19,24H,3-4,11-18,20-21H2,1-2H3,(H,32,37).
What are the key properties of 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide?
2-[5-chloro-2-(4-chlorophenoxy)-N-[2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide has a molecular weight of 640.63 g/mol, XLogP of 3.69, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-chloro-2-(4-chlorophenoxy)-N-[2-[methyl-(1-methylsulfonylpiperidin-4-yl)amino]-2-oxoethyl]anilino]-N-(2-pyrrolidin-1-ylethyl)acetamide is sourced from PubChem (CID 118710219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).