5-methyl-2-(3-sulfamoylnaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide

C27H23N5O5S2 — CID 20595091

IUPAC5-methyl-2-(3-sulfamoylnaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2S(N)(=O)=O)n1
InChIInChI=1S/C27H23N5O5S2/c1-17-14-24(32(31-17)23-15-19-6-2-3-7-20(19)16-26(23)39(29,36)37)27(33)30-21-12-10-18(11-13-21)22-8-4-5-9-25(22)38(28,34)35/h2-16H,1H3,(H,30,33)(H2,28,34,35)(H2,29,36,37)
InChIKeyRCRCFZOECZGUFG-UHFFFAOYSA-N
MW561.65 g/mol
LogP3.55
Rot. Bonds6

About 5-methyl-2-(3-sulfamoylnaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide

5-methyl-2-(3-sulfamoylnaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide (PubChem CID 20595091) has the molecular formula C27H23N5O5S2 and a molecular weight of 561.65 g/mol. Its IUPAC name is 5-methyl-2-(3-sulfamoylnaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-2-(3-sulfamoylnaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
PubChem CID20595091
Molecular FormulaC27H23N5O5S2
Molecular Weight561.65 g/mol
Exact Mass561.11
IUPAC Name5-methyl-2-(3-sulfamoylnaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2S(N)(=O)=O)n1
InChIInChI=1S/C27H23N5O5S2/c1-17-14-24(32(31-17)23-15-19-6-2-3-7-20(19)16-26(23)39(29,36)37)27(33)30-21-12-10-18(11-13-21)22-8-4-5-9-25(22)38(28,34)35/h2-16H,1H3,(H,30,33)(H2,28,34,35)(H2,29,36,37)
InChIKeyRCRCFZOECZGUFG-UHFFFAOYSA-N
XLogP3.55
TPSA167.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-sulfamoylnaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-2-(3-sulfamoylnaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide (CID 20595091) is 5-methyl-2-(3-sulfamoylnaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-2-(3-sulfamoylnaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-2-(3-sulfamoylnaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cc3ccccc3cc2S(N)(=O)=O)n1.
What is the InChIKey of 5-methyl-2-(3-sulfamoylnaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is RCRCFZOECZGUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O5S2/c1-17-14-24(32(31-17)23-15-19-6-2-3-7-20(19)16-26(23)39(29,36)37)27(33)30-21-12-10-18(11-13-21)22-8-4-5-9-25(22)38(28,34)35/h2-16H,1H3,(H,30,33)(H2,28,34,35)(H2,29,36,37).
What are the key properties of 5-methyl-2-(3-sulfamoylnaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide?
5-methyl-2-(3-sulfamoylnaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 561.65 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-sulfamoylnaphthalen-2-yl)-N-[4-(2-sulfamoylphenyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 20595091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).