2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide

C27H28ClN3O5S — CID 2395136

IUPAC2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide
SMILESC=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C27H28ClN3O5S/c1-3-14-31(25-6-4-5-7-26(25)35-2)37(33,34)22-12-13-24(28)23(19-22)27(32)29-20-8-10-21(11-9-20)30-15-17-36-18-16-30/h3-13,19H,1,14-18H2,2H3,(H,29,32)
InChIKeyYOXBCUUANKNBGM-UHFFFAOYSA-N
MW542.06 g/mol
LogP4.82
Rot. Bonds9

About 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide

2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide (PubChem CID 2395136) has the molecular formula C27H28ClN3O5S and a molecular weight of 542.06 g/mol. Its IUPAC name is 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide.

Molecular Properties

Compound Name2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide
PubChem CID2395136
Molecular FormulaC27H28ClN3O5S
Molecular Weight542.06 g/mol
Exact Mass541.14
IUPAC Name2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide
SMILESC=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1
InChIInChI=1S/C27H28ClN3O5S/c1-3-14-31(25-6-4-5-7-26(25)35-2)37(33,34)22-12-13-24(28)23(19-22)27(32)29-20-8-10-21(11-9-20)30-15-17-36-18-16-30/h3-13,19H,1,14-18H2,2H3,(H,29,32)
InChIKeyYOXBCUUANKNBGM-UHFFFAOYSA-N
XLogP4.82
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.06
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxyphenyl)-4-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2083341
3-[(5-chloro-2-methoxyphenyl)sulfamoyl]-N-cyclopropylbenzamide
CID 2472408
2-chloro-N-(furan-2-ylmethyl)-5-[(2-methoxyphenyl)-methylsulfamoyl]benzamide
CID 2565072
2-chloro-4,5-difluoro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]benzamide
CID 3365317
4-chloro-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]benzamide
CID 3465983
2-chloro-6-fluoro-N-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 3968655
T5247935
CID 5216904
4-chloro-N-[3-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-3-oxopropyl]benzamide
CID 16277775
2-chloro-N-(2-methoxyphenyl)-5-(4-morpholinylsulfonyl)benzamide
CID 1356335
2,4-dichloro-N-[5-chloro-2-[2-(2-methyl-4-sulfamoyl-anilino)-2-oxo-ethoxy]phenyl]benzamide
CID 71458394
2-(2-chlorophenyl)-N-[4-[3-(morpholine-4-carbonyl)phenoxy]-3-sulfamoylphenyl]acetamide
CID 124125301
N-(2-methoxyphenyl)-3-(piperidin-1-ylsulfonyl)benzamide
CID 1124158

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide?
The IUPAC name of 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide (CID 2395136) is 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide.
What is the SMILES notation for 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide?
The canonical SMILES for 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide is C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2ccc(N3CCOCC3)cc2)c1.
What is the InChIKey of 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide?
The InChIKey is YOXBCUUANKNBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O5S/c1-3-14-31(25-6-4-5-7-26(25)35-2)37(33,34)22-12-13-24(28)23(19-22)27(32)29-20-8-10-21(11-9-20)30-15-17-36-18-16-30/h3-13,19H,1,14-18H2,2H3,(H,29,32).
What are the key properties of 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide?
2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide has a molecular weight of 542.06 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2-methoxyphenyl)-prop-2-enylsulfamoyl]-N-(4-morpholin-4-ylphenyl)benzamide is sourced from PubChem (CID 2395136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).