(2R)-4-(dimethylsulfamoyl)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide

C23H31FN4O8S3 — CID 54379165

IUPAC(2R)-4-(dimethylsulfamoyl)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N3CCN(S(=O)(=O)N(C)C)C[C@@H]3C(=O)NOC3CCCCO3)s2)cc1F
InChIInChI=1S/C23H31FN4O8S3/c1-26(2)39(32,33)27-11-12-28(18(15-27)23(29)25-36-21-6-4-5-13-35-21)38(30,31)22-10-9-20(37-22)16-7-8-19(34-3)17(24)14-16/h7-10,14,18,21H,4-6,11-13,15H2,1-3H3,(H,25,29)/t18-,21?/m1/s1
InChIKeyUYSKXDOXEKSAMZ-ITUIMRKVSA-N
MW606.72 g/mol
LogP1.62
Rot. Bonds9

About (2R)-4-(dimethylsulfamoyl)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide

(2R)-4-(dimethylsulfamoyl)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide (PubChem CID 54379165) has the molecular formula C23H31FN4O8S3 and a molecular weight of 606.72 g/mol. Its IUPAC name is (2R)-4-(dimethylsulfamoyl)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-(dimethylsulfamoyl)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
PubChem CID54379165
Molecular FormulaC23H31FN4O8S3
Molecular Weight606.72 g/mol
Exact Mass606.13
IUPAC Name(2R)-4-(dimethylsulfamoyl)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide
SMILESCOc1ccc(-c2ccc(S(=O)(=O)N3CCN(S(=O)(=O)N(C)C)C[C@@H]3C(=O)NOC3CCCCO3)s2)cc1F
InChIInChI=1S/C23H31FN4O8S3/c1-26(2)39(32,33)27-11-12-28(18(15-27)23(29)25-36-21-6-4-5-13-35-21)38(30,31)22-10-9-20(37-22)16-7-8-19(34-3)17(24)14-16/h7-10,14,18,21H,4-6,11-13,15H2,1-3H3,(H,25,29)/t18-,21?/m1/s1
InChIKeyUYSKXDOXEKSAMZ-ITUIMRKVSA-N
XLogP1.62
TPSA134.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 51.62
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)-4-(dimethylsulfamoyl)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The IUPAC name of (2R)-4-(dimethylsulfamoyl)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide (CID 54379165) is (2R)-4-(dimethylsulfamoyl)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide.
What is the SMILES notation for (2R)-4-(dimethylsulfamoyl)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The canonical SMILES for (2R)-4-(dimethylsulfamoyl)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide is COc1ccc(-c2ccc(S(=O)(=O)N3CCN(S(=O)(=O)N(C)C)C[C@@H]3C(=O)NOC3CCCCO3)s2)cc1F.
What is the InChIKey of (2R)-4-(dimethylsulfamoyl)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
The InChIKey is UYSKXDOXEKSAMZ-ITUIMRKVSA-N. The full InChI is InChI=1S/C23H31FN4O8S3/c1-26(2)39(32,33)27-11-12-28(18(15-27)23(29)25-36-21-6-4-5-13-35-21)38(30,31)22-10-9-20(37-22)16-7-8-19(34-3)17(24)14-16/h7-10,14,18,21H,4-6,11-13,15H2,1-3H3,(H,25,29)/t18-,21?/m1/s1.
What are the key properties of (2R)-4-(dimethylsulfamoyl)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide?
(2R)-4-(dimethylsulfamoyl)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide has a molecular weight of 606.72 g/mol, XLogP of 1.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(dimethylsulfamoyl)-1-[5-(3-fluoro-4-methoxyphenyl)thiophen-2-yl]sulfonyl-N-(oxan-2-yloxy)piperazine-2-carboxamide is sourced from PubChem (CID 54379165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).