4-chloro-N-[4-oxo-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butyl]benzamide

C21H20ClN5O4S — CID 2492534

IUPAC4-chloro-N-[4-oxo-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H20ClN5O4S/c22-16-6-4-15(5-7-16)20(29)23-12-1-3-19(28)26-17-8-10-18(11-9-17)32(30,31)27-21-24-13-2-14-25-21/h2,4-11,13-14H,1,3,12H2,(H,23,29)(H,26,28)(H,24,25,27)
InChIKeySIULDTMMHPRGDX-UHFFFAOYSA-N
MW473.94 g/mol
LogP3.08
Rot. Bonds9

About 4-chloro-N-[4-oxo-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butyl]benzamide

4-chloro-N-[4-oxo-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butyl]benzamide (PubChem CID 2492534) has the molecular formula C21H20ClN5O4S and a molecular weight of 473.94 g/mol. Its IUPAC name is 4-chloro-N-[4-oxo-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-oxo-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butyl]benzamide
PubChem CID2492534
Molecular FormulaC21H20ClN5O4S
Molecular Weight473.94 g/mol
Exact Mass473.09
IUPAC Name4-chloro-N-[4-oxo-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIInChI=1S/C21H20ClN5O4S/c22-16-6-4-15(5-7-16)20(29)23-12-1-3-19(28)26-17-8-10-18(11-9-17)32(30,31)27-21-24-13-2-14-25-21/h2,4-11,13-14H,1,3,12H2,(H,23,29)(H,26,28)(H,24,25,27)
InChIKeySIULDTMMHPRGDX-UHFFFAOYSA-N
XLogP3.08
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-(((5-Chloro-2-pyridinyl)amino)sulfonyl)phenyl)-4-(2-oxo-1(2H)-pyridinyl)benzamide
CID 24794406
N-[[4-(benzenesulfonamidomethyl)phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 130431495
N-(5-Chloro-pyridin-2-yl)-3-(piperidine-1-sulfonyl)-benzamide
CID 1124159
N-[4-(Pyrimidin-2-ylsulfamoyl)-phenyl]-benzamide
CID 1084460
4-({4-[3-(Piperidin-1-Ylcarbonyl)phenyl]pyrimidin-2-Yl}amino)benzenesulfonamide
CID 60210977
N-[[4-[[(3-chlorophenyl)sulfonylamino]methyl]phenyl]methyl]-4-[(pyrimidin-2-ylamino)methyl]benzamide
CID 145976744
N-{4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl}-2-phenylacetamide
CID 1218957
N-[4-({4-[(E)-2-(4-chlorophenyl)ethenyl]pyrimidin-2-yl}sulfamoyl)phenyl]acetamide
CID 5730631
4-[(E)-[1-(4-chlorobenzoyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]azo]-N-pyrimidin-2-yl-benzenesulfonamide
CID 335987
(E)-3-(2-chlorophenyl)-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1105815
3-(4-Chlorophenyl)-N-(4-((2-pyrimidinylamino)sulfonyl)phenyl)acrylamide
CID 1115931
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-3-phenylbutanamide
CID 2915170

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-oxo-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butyl]benzamide?
The IUPAC name of 4-chloro-N-[4-oxo-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butyl]benzamide (CID 2492534) is 4-chloro-N-[4-oxo-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-oxo-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-oxo-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butyl]benzamide is O=C(CCCNC(=O)c1ccc(Cl)cc1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.
What is the InChIKey of 4-chloro-N-[4-oxo-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butyl]benzamide?
The InChIKey is SIULDTMMHPRGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O4S/c22-16-6-4-15(5-7-16)20(29)23-12-1-3-19(28)26-17-8-10-18(11-9-17)32(30,31)27-21-24-13-2-14-25-21/h2,4-11,13-14H,1,3,12H2,(H,23,29)(H,26,28)(H,24,25,27).
What are the key properties of 4-chloro-N-[4-oxo-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butyl]benzamide?
4-chloro-N-[4-oxo-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butyl]benzamide has a molecular weight of 473.94 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-oxo-4-[4-(pyrimidin-2-ylsulfamoyl)anilino]butyl]benzamide is sourced from PubChem (CID 2492534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).