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

C15H15Cl2N5O4S — CID 57401941

IUPAC2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]propanamide
SMILESCc1ccnc(NC(=O)NS(=O)(=O)c2cc(NC(=O)C(C)Cl)ccc2Cl)n1
InChIInChI=1S/C15H15Cl2N5O4S/c1-8-5-6-18-14(19-8)21-15(24)22-27(25,26)12-7-10(3-4-11(12)17)20-13(23)9(2)16/h3-7,9H,1-2H3,(H,20,23)(H2,18,19,21,22,24)
InChIKeyBMBOKGIXIRXKCP-UHFFFAOYSA-N
MW432.29 g/mol
LogP2.51
Rot. Bonds5

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

2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]propanamide (PubChem CID 57401941) has the molecular formula C15H15Cl2N5O4S and a molecular weight of 432.29 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]propanamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]propanamide
PubChem CID57401941
Molecular FormulaC15H15Cl2N5O4S
Molecular Weight432.29 g/mol
Exact Mass431.02
IUPAC Name2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]propanamide
SMILESCc1ccnc(NC(=O)NS(=O)(=O)c2cc(NC(=O)C(C)Cl)ccc2Cl)n1
InChIInChI=1S/C15H15Cl2N5O4S/c1-8-5-6-18-14(19-8)21-15(24)22-27(25,26)12-7-10(3-4-11(12)17)20-13(23)9(2)16/h3-7,9H,1-2H3,(H,20,23)(H2,18,19,21,22,24)
InChIKeyBMBOKGIXIRXKCP-UHFFFAOYSA-N
XLogP2.51
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 52.51
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]acetamide
CID 57393233
2,5-dichloro-N-(4-methylpyrimidin-2-yl)benzenesulfonamide
CID 2218577
1-(2-chloro-5-propan-2-ylphenyl)sulfonyl-3-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)urea
CID 139201725
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)-2-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62268721
2-(4-chloro-2-methylphenoxy)-N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]propanamide
CID 2932272
2-chloro-5-(2-chloropropanoylamino)benzoic acid
CID 43701854
(2R)-2-(5-chlorothiophen-2-yl)-N-(4-methylpyrimidin-2-yl)propanamide
CID 99842071
(2S)-2-(2,4-dichlorophenoxy)-N-(4-methylpyrimidin-2-yl)propanamide
CID 1094229
2-chloro-N-quinoxalin-6-ylpropanamide
CID 60933766
2-chloro-N-(4-chloro-3-methoxyphenyl)propanamide
CID 107621348
1-[2-(dichloromethyl)phenyl]sulfonyl-3-(4-methoxy-6-methylpyrimidin-2-yl)urea
CID 13364616

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]propanamide?
The IUPAC name of 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]propanamide (CID 57401941) is 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]propanamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]propanamide?
The canonical SMILES for 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]propanamide is Cc1ccnc(NC(=O)NS(=O)(=O)c2cc(NC(=O)C(C)Cl)ccc2Cl)n1.
What is the InChIKey of 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]propanamide?
The InChIKey is BMBOKGIXIRXKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N5O4S/c1-8-5-6-18-14(19-8)21-15(24)22-27(25,26)12-7-10(3-4-11(12)17)20-13(23)9(2)16/h3-7,9H,1-2H3,(H,20,23)(H2,18,19,21,22,24).
What are the key properties of 2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]propanamide?
2-chloro-N-[4-chloro-3-[(4-methylpyrimidin-2-yl)carbamoylsulfamoyl]phenyl]propanamide has a molecular weight of 432.29 g/mol, XLogP of 2.51, 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]propanamide is sourced from PubChem (CID 57401941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).