(2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide

C22H29N3O8S3 — CID 54522637

IUPAC(2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N3CCN(S(C)(=O)=O)C[C@@H]3C(=O)NOC3CCCCO3)s2)cc1
InChIInChI=1S/C22H29N3O8S3/c1-31-17-8-6-16(7-9-17)19-10-11-21(34-19)36(29,30)25-13-12-24(35(2,27)28)15-18(25)22(26)23-33-20-5-3-4-14-32-20/h6-11,18,20H,3-5,12-15H2,1-2H3,(H,23,26)/t18-,20?/m1/s1
InChIKeyYQXMJVPHCJMZPS-QSVWIEALSA-N
MW559.69 g/mol
LogP1.63
Rot. Bonds8

About (2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide

(2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide (PubChem CID 54522637) has the molecular formula C22H29N3O8S3 and a molecular weight of 559.69 g/mol. Its IUPAC name is (2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
PubChem CID54522637
Molecular FormulaC22H29N3O8S3
Molecular Weight559.69 g/mol
Exact Mass559.11
IUPAC Name(2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N3CCN(S(C)(=O)=O)C[C@@H]3C(=O)NOC3CCCCO3)s2)cc1
InChIInChI=1S/C22H29N3O8S3/c1-31-17-8-6-16(7-9-17)19-10-11-21(34-19)36(29,30)25-13-12-24(35(2,27)28)15-18(25)22(26)23-33-20-5-3-4-14-32-20/h6-11,18,20H,3-5,12-15H2,1-2H3,(H,23,26)/t18-,20?/m1/s1
InChIKeyYQXMJVPHCJMZPS-QSVWIEALSA-N
XLogP1.63
TPSA131.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.69
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The IUPAC name of (2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide (CID 54522637) is (2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The canonical SMILES for (2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide is COc1ccc(-c2ccc(S(=O)(=O)N3CCN(S(C)(=O)=O)C[C@@H]3C(=O)NOC3CCCCO3)s2)cc1.
What is the InChIKey of (2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The InChIKey is YQXMJVPHCJMZPS-QSVWIEALSA-N. The full InChI is InChI=1S/C22H29N3O8S3/c1-31-17-8-6-16(7-9-17)19-10-11-21(34-19)36(29,30)25-13-12-24(35(2,27)28)15-18(25)22(26)23-33-20-5-3-4-14-32-20/h6-11,18,20H,3-5,12-15H2,1-2H3,(H,23,26)/t18-,20?/m1/s1.
What are the key properties of (2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
(2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide has a molecular weight of 559.69 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-(4-methoxyphenyl)thiophen-2-yl]sulfonyl-4-methylsulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide is sourced from PubChem (CID 54522637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).