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

C22H29FN4O7S3 — CID 54055539

IUPAC(2R)-4-(dimethylsulfamoyl)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
SMILESCN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)[C@@H](C(=O)NOC2CCCCO2)C1
InChIInChI=1S/C22H29FN4O7S3/c1-25(2)37(31,32)26-12-13-27(18(15-26)22(28)24-34-20-5-3-4-14-33-20)36(29,30)21-11-10-19(35-21)16-6-8-17(23)9-7-16/h6-11,18,20H,3-5,12-15H2,1-2H3,(H,24,28)/t18-,20?/m1/s1
InChIKeyLVZGZHWSJQXTEA-QSVWIEALSA-N
MW576.69 g/mol
LogP1.61
Rot. Bonds8

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

(2R)-4-(dimethylsulfamoyl)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide (PubChem CID 54055539) has the molecular formula C22H29FN4O7S3 and a molecular weight of 576.69 g/mol. Its IUPAC name is (2R)-4-(dimethylsulfamoyl)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(dimethylsulfamoyl)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
PubChem CID54055539
Molecular FormulaC22H29FN4O7S3
Molecular Weight576.69 g/mol
Exact Mass576.12
IUPAC Name(2R)-4-(dimethylsulfamoyl)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
SMILESCN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)[C@@H](C(=O)NOC2CCCCO2)C1
InChIInChI=1S/C22H29FN4O7S3/c1-25(2)37(31,32)26-12-13-27(18(15-26)22(28)24-34-20-5-3-4-14-33-20)36(29,30)21-11-10-19(35-21)16-6-8-17(23)9-7-16/h6-11,18,20H,3-5,12-15H2,1-2H3,(H,24,28)/t18-,20?/m1/s1
InChIKeyLVZGZHWSJQXTEA-QSVWIEALSA-N
XLogP1.61
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.69
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)-4-(dimethylsulfamoyl)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The IUPAC name of (2R)-4-(dimethylsulfamoyl)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide (CID 54055539) is (2R)-4-(dimethylsulfamoyl)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(dimethylsulfamoyl)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The canonical SMILES for (2R)-4-(dimethylsulfamoyl)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide is CN(C)S(=O)(=O)N1CCN(S(=O)(=O)c2ccc(-c3ccc(F)cc3)s2)[C@@H](C(=O)NOC2CCCCO2)C1.
What is the InChIKey of (2R)-4-(dimethylsulfamoyl)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The InChIKey is LVZGZHWSJQXTEA-QSVWIEALSA-N. The full InChI is InChI=1S/C22H29FN4O7S3/c1-25(2)37(31,32)26-12-13-27(18(15-26)22(28)24-34-20-5-3-4-14-33-20)36(29,30)21-11-10-19(35-21)16-6-8-17(23)9-7-16/h6-11,18,20H,3-5,12-15H2,1-2H3,(H,24,28)/t18-,20?/m1/s1.
What are the key properties of (2R)-4-(dimethylsulfamoyl)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
(2R)-4-(dimethylsulfamoyl)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide has a molecular weight of 576.69 g/mol, XLogP of 1.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(dimethylsulfamoyl)-1-[5-(4-fluorophenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide is sourced from PubChem (CID 54055539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).