4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide

C21H20ClN3O7S3 — CID 4593375

IUPAC4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C21H20ClN3O7S3/c22-19-7-8-20(33-19)34(28,29)24-15-3-1-14(2-4-15)21(27)23-17-13-16(5-6-18(17)26)35(30,31)25-9-11-32-12-10-25/h1-8,13,24,26H,9-12H2,(H,23,27)
InChIKeyZSJKAORSOXTEOY-UHFFFAOYSA-N
MW558.06 g/mol
LogP3.18
Rot. Bonds7

About 4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide

4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide (PubChem CID 4593375) has the molecular formula C21H20ClN3O7S3 and a molecular weight of 558.06 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide
PubChem CID4593375
Molecular FormulaC21H20ClN3O7S3
Molecular Weight558.06 g/mol
Exact Mass557.02
IUPAC Name4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide
SMILESO=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1
InChIInChI=1S/C21H20ClN3O7S3/c22-19-7-8-20(33-19)34(28,29)24-15-3-1-14(2-4-15)21(27)23-17-13-16(5-6-18(17)26)35(30,31)25-9-11-32-12-10-25/h1-8,13,24,26H,9-12H2,(H,23,27)
InChIKeyZSJKAORSOXTEOY-UHFFFAOYSA-N
XLogP3.18
TPSA142.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.06
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(2-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 5012901
2-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxyphenyl)benzamide
CID 40140719
3-chloro-N-[5-(diethylsulfamoyl)-2-hydroxyphenyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 4101456
N-[5-[(4-chlorophenyl)sulfamoyl]-2-hydroxyphenyl]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 4335227
3-chloro-6-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 5052229
2-(2-chloro-6-fluorophenyl)-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)acetamide
CID 17485564
5-(4-fluorophenyl)-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)thiophene-2-carboxamide
CID 29857029
4-(dimethylamino)-3-fluoro-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 47076506
3-chloro-6-fluoro-N-(2-hydroxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 55369815
4-chloro-N-(2-hydroxyphenyl)-3-(4-morpholinylsulfonyl)benzamide
CID 1087709
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide
CID 17565217
N-(5-chloro-2-hydroxyphenyl)-3-(morpholin-4-ylsulfonyl)benzamide
CID 1217072

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide (CID 4593375) is 4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide is O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1O)c1ccc(NS(=O)(=O)c2ccc(Cl)s2)cc1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide?
The InChIKey is ZSJKAORSOXTEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O7S3/c22-19-7-8-20(33-19)34(28,29)24-15-3-1-14(2-4-15)21(27)23-17-13-16(5-6-18(17)26)35(30,31)25-9-11-32-12-10-25/h1-8,13,24,26H,9-12H2,(H,23,27).
What are the key properties of 4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide?
4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide has a molecular weight of 558.06 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)sulfonylamino]-N-(2-hydroxy-5-morpholin-4-ylsulfonylphenyl)benzamide is sourced from PubChem (CID 4593375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).