2-[(3R,5S)-4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide

C28H37N5O4S — CID 163940133

IUPAC2-[(3R,5S)-4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
SMILESCc1c(NC(=O)CN2C[C@@H](C)N(S(=O)(=O)c3cccc(C#N)c3)[C@@H](C)C2)cccc1OCCN1CCCC1
InChIInChI=1S/C28H37N5O4S/c1-21-18-32(19-22(2)33(21)38(35,36)25-9-6-8-24(16-25)17-29)20-28(34)30-26-10-7-11-27(23(26)3)37-15-14-31-12-4-5-13-31/h6-11,16,21-22H,4-5,12-15,18-20H2,1-3H3,(H,30,34)/t21-,22+
InChIKeyRQGZUSFDXLLFAI-SZPZYZBQSA-N
MW539.70 g/mol
LogP3.06
Rot. Bonds9

About 2-[(3R,5S)-4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide

2-[(3R,5S)-4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide (PubChem CID 163940133) has the molecular formula C28H37N5O4S and a molecular weight of 539.70 g/mol. Its IUPAC name is 2-[(3R,5S)-4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3R,5S)-4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
PubChem CID163940133
Molecular FormulaC28H37N5O4S
Molecular Weight539.70 g/mol
Exact Mass539.26
IUPAC Name2-[(3R,5S)-4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
SMILESCc1c(NC(=O)CN2C[C@@H](C)N(S(=O)(=O)c3cccc(C#N)c3)[C@@H](C)C2)cccc1OCCN1CCCC1
InChIInChI=1S/C28H37N5O4S/c1-21-18-32(19-22(2)33(21)38(35,36)25-9-6-8-24(16-25)17-29)20-28(34)30-26-10-7-11-27(23(26)3)37-15-14-31-12-4-5-13-31/h6-11,16,21-22H,4-5,12-15,18-20H2,1-3H3,(H,30,34)/t21-,22+
InChIKeyRQGZUSFDXLLFAI-SZPZYZBQSA-N
XLogP3.06
TPSA105.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.70
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide?
The IUPAC name of 2-[(3R,5S)-4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide (CID 163940133) is 2-[(3R,5S)-4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[(3R,5S)-4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide?
The canonical SMILES for 2-[(3R,5S)-4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide is Cc1c(NC(=O)CN2C[C@@H](C)N(S(=O)(=O)c3cccc(C#N)c3)[C@@H](C)C2)cccc1OCCN1CCCC1.
What is the InChIKey of 2-[(3R,5S)-4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide?
The InChIKey is RQGZUSFDXLLFAI-SZPZYZBQSA-N. The full InChI is InChI=1S/C28H37N5O4S/c1-21-18-32(19-22(2)33(21)38(35,36)25-9-6-8-24(16-25)17-29)20-28(34)30-26-10-7-11-27(23(26)3)37-15-14-31-12-4-5-13-31/h6-11,16,21-22H,4-5,12-15,18-20H2,1-3H3,(H,30,34)/t21-,22+.
What are the key properties of 2-[(3R,5S)-4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide?
2-[(3R,5S)-4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide has a molecular weight of 539.70 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-4-(3-cyanophenyl)sulfonyl-3,5-dimethylpiperazin-1-yl]-N-[2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide is sourced from PubChem (CID 163940133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).