2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

C28H31FN4O8S3 — CID 3213086

IUPAC2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C28H31FN4O8S3/c29-22-3-1-21(2-4-22)19-33(44(39,40)27-13-11-25(12-14-27)42(35,36)31-24-5-6-24)20-28(34)30-23-7-9-26(10-8-23)43(37,38)32-15-17-41-18-16-32/h1-4,7-14,24,31H,5-6,15-20H2,(H,30,34)
InChIKeyTZFVHDFGTMBBRI-UHFFFAOYSA-N
MW666.78 g/mol
LogP2.12
Rot. Bonds12

About 2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide

2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 3213086) has the molecular formula C28H31FN4O8S3 and a molecular weight of 666.78 g/mol. Its IUPAC name is 2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID3213086
Molecular FormulaC28H31FN4O8S3
Molecular Weight666.78 g/mol
Exact Mass666.13
IUPAC Name2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1
InChIInChI=1S/C28H31FN4O8S3/c29-22-3-1-21(2-4-22)19-33(44(39,40)27-13-11-25(12-14-27)42(35,36)31-24-5-6-24)20-28(34)30-23-7-9-26(10-8-23)43(37,38)32-15-17-41-18-16-32/h1-4,7-14,24,31H,5-6,15-20H2,(H,30,34)
InChIKeyTZFVHDFGTMBBRI-UHFFFAOYSA-N
XLogP2.12
TPSA159.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.78
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[4-(cyclohexylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
CID 3202155
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]acetamide
CID 43874406
1-N-cyclopropyl-4-N,4-N-bis[(4-fluorophenyl)methyl]benzene-1,4-disulfonamide
CID 1176403
2-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 99967521
2-[benzyl-(4-fluorophenyl)sulfonylamino]-N-phenylacetamide
CID 23913704
2-[[4-[(2S)-2-ethylpiperidin-1-yl]sulfonylphenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
CID 98104560
2-[cyclohexyl-(4-fluorophenyl)sulfonylamino]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 99967182
2-[3-methylbutyl-(4-methylphenyl)sulfonylamino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 4017025
2-[(4-chlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)acetamide
CID 987006
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(4-fluorophenyl)acetamide
CID 1324652
N-(4-fluorophenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1157332
2-[[4-(diethylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-phenylacetamide
CID 1435666

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide (CID 3213086) is 2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is O=C(CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(S(=O)(=O)NC2CC2)cc1)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1.
What is the InChIKey of 2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
The InChIKey is TZFVHDFGTMBBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O8S3/c29-22-3-1-21(2-4-22)19-33(44(39,40)27-13-11-25(12-14-27)42(35,36)31-24-5-6-24)20-28(34)30-23-7-9-26(10-8-23)43(37,38)32-15-17-41-18-16-32/h1-4,7-14,24,31H,5-6,15-20H2,(H,30,34).
What are the key properties of 2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide?
2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 666.78 g/mol, XLogP of 2.12, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(cyclopropylsulfamoyl)phenyl]sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 3213086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).