2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]acetamide

C14H13Cl2N5O4S — CID 57393233

IUPAC2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]acetamide
SMILESCc1ccnc(NC(=O)NS(=O)(=O)c2cc(NC(=O)CCl)ccc2Cl)n1
InChIInChI=1S/C14H13Cl2N5O4S/c1-8-4-5-17-13(18-8)20-14(23)21-26(24,25)11-6-9(2-3-10(11)16)19-12(22)7-15/h2-6H,7H2,1H3,(H,19,22)(H2,17,18,20,21,23)
InChIKeyYFUIHIMJUKGLIK-UHFFFAOYSA-N
MW418.26 g/mol
LogP2.13
Rot. Bonds5

About 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]acetamide

2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]acetamide (PubChem CID 57393233) has the molecular formula C14H13Cl2N5O4S and a molecular weight of 418.26 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]acetamide
PubChem CID57393233
Molecular FormulaC14H13Cl2N5O4S
Molecular Weight418.26 g/mol
Exact Mass417.01
IUPAC Name2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]acetamide
SMILESCc1ccnc(NC(=O)NS(=O)(=O)c2cc(NC(=O)CCl)ccc2Cl)n1
InChIInChI=1S/C14H13Cl2N5O4S/c1-8-4-5-17-13(18-8)20-14(23)21-26(24,25)11-6-9(2-3-10(11)16)19-12(22)7-15/h2-6H,7H2,1H3,(H,19,22)(H2,17,18,20,21,23)
InChIKeyYFUIHIMJUKGLIK-UHFFFAOYSA-N
XLogP2.13
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.26
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]propanamide
CID 57401941
2,5-dichloro-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 2218577
ethyl 4-[(2E)-2-(1-cyano-2-ethoxy-2-oxoethylidene)hydrazinyl]-2-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]benzoate
CID 71596511
N-(3-amino-4-chlorophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62269428
3-chloro-4-[(4-methylphenyl)sulfonylamino]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]benzamide
CID 43909240
1-(2-chloro-5-propan-2-ylphenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 139201725
2-(2,5-dimethylphenoxy)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 30390308
2-[(4-chlorophenyl)methylsulfonyl]-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 17225176
2-chloro-N-[3-chloro-4-(dimethylsulfamoyl)phenyl]acetamide
CID 172616646
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 55367935
2-(3,4-dichlorophenyl)-N-[4-methyl-3-(methylsulfamoyl)phenyl]acetamide
CID 9107151
1-(4,6-dimethylpyrimidin-2-yl)-3-[(2-methylsulfonyl-3-pyridinyl)sulfonyl]urea
CID 15589809

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]acetamide?
The IUPAC name of 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]acetamide (CID 57393233) is 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]acetamide?
The canonical SMILES for 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]acetamide is Cc1ccnc(NC(=O)NS(=O)(=O)c2cc(NC(=O)CCl)ccc2Cl)n1.
What is the InChIKey of 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]acetamide?
The InChIKey is YFUIHIMJUKGLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N5O4S/c1-8-4-5-17-13(18-8)20-14(23)21-26(24,25)11-6-9(2-3-10(11)16)19-12(22)7-15/h2-6H,7H2,1H3,(H,19,22)(H2,17,18,20,21,23).
What are the key properties of 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]acetamide?
2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]acetamide has a molecular weight of 418.26 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 57393233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).