N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide

C22H23N5O5S2 — CID 2147304

IUPACN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)n1
InChIInChI=1S/C22H23N5O5S2/c1-16-12-13-23-22(24-16)26-33(29,30)19-10-6-18(7-11-19)25-21(28)17-4-8-20(9-5-17)34(31,32)27-14-2-3-15-27/h4-13H,2-3,14-15H2,1H3,(H,25,28)(H,23,24,26)
InChIKeyGSYGPBIGRFBPHE-UHFFFAOYSA-N
MW501.59 g/mol
LogP2.62
Rot. Bonds7

About N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 2147304) has the molecular formula C22H23N5O5S2 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID2147304
Molecular FormulaC22H23N5O5S2
Molecular Weight501.59 g/mol
Exact Mass501.11
IUPAC NameN-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)n1
InChIInChI=1S/C22H23N5O5S2/c1-16-12-13-23-22(24-16)26-33(29,30)19-10-6-18(7-11-19)25-21(28)17-4-8-20(9-5-17)34(31,32)27-14-2-3-15-27/h4-13H,2-3,14-15H2,1H3,(H,25,28)(H,23,24,26)
InChIKeyGSYGPBIGRFBPHE-UHFFFAOYSA-N
XLogP2.62
TPSA138.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 2147304) is N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCCC4)cc3)cc2)n1.
What is the InChIKey of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is GSYGPBIGRFBPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O5S2/c1-16-12-13-23-22(24-16)26-33(29,30)19-10-6-18(7-11-19)25-21(28)17-4-8-20(9-5-17)34(31,32)27-14-2-3-15-27/h4-13H,2-3,14-15H2,1H3,(H,25,28)(H,23,24,26).
What are the key properties of N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 501.59 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-methylpyrimidin-2-yl)sulfamoyl]phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 2147304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).