N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-[2-[3-[(4-aminophenyl)sulfonylamino]-2-methyl-3-oxopropyl]-4-methylphenyl]pyrazine-2-carboxamide

C30H31N7O7S2 — CID 156816903

IUPACN-[4-(acetylsulfamoyl)phenyl]-3-amino-6-[2-[3-[(4-aminophenyl)sulfonylamino]-2-methyl-3-oxopropyl]-4-methylphenyl]pyrazine-2-carboxamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3CC(C)C(=O)NS(=O)(=O)c3ccc(N)cc3)cnc2N)cc1
InChIInChI=1S/C30H31N7O7S2/c1-17-4-13-25(20(14-17)15-18(2)29(39)37-46(43,44)23-9-5-21(31)6-10-23)26-16-33-28(32)27(35-26)30(40)34-22-7-11-24(12-8-22)45(41,42)36-19(3)38/h4-14,16,18H,15,31H2,1-3H3,(H2,32,33)(H,34,40)(H,36,38)(H,37,39)
InChIKeyKUYAIBRKSUCKRX-UHFFFAOYSA-N
MW665.75 g/mol
LogP2.38
Rot. Bonds10

About N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-[2-[3-[(4-aminophenyl)sulfonylamino]-2-methyl-3-oxopropyl]-4-methylphenyl]pyrazine-2-carboxamide

N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-[2-[3-[(4-aminophenyl)sulfonylamino]-2-methyl-3-oxopropyl]-4-methylphenyl]pyrazine-2-carboxamide (PubChem CID 156816903) has the molecular formula C30H31N7O7S2 and a molecular weight of 665.75 g/mol. Its IUPAC name is N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-[2-[3-[(4-aminophenyl)sulfonylamino]-2-methyl-3-oxopropyl]-4-methylphenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(acetylsulfamoyl)phenyl]-3-amino-6-[2-[3-[(4-aminophenyl)sulfonylamino]-2-methyl-3-oxopropyl]-4-methylphenyl]pyrazine-2-carboxamide
PubChem CID156816903
Molecular FormulaC30H31N7O7S2
Molecular Weight665.75 g/mol
Exact Mass665.17
IUPAC NameN-[4-(acetylsulfamoyl)phenyl]-3-amino-6-[2-[3-[(4-aminophenyl)sulfonylamino]-2-methyl-3-oxopropyl]-4-methylphenyl]pyrazine-2-carboxamide
SMILESCC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3CC(C)C(=O)NS(=O)(=O)c3ccc(N)cc3)cnc2N)cc1
InChIInChI=1S/C30H31N7O7S2/c1-17-4-13-25(20(14-17)15-18(2)29(39)37-46(43,44)23-9-5-21(31)6-10-23)26-16-33-28(32)27(35-26)30(40)34-22-7-11-24(12-8-22)45(41,42)36-19(3)38/h4-14,16,18H,15,31H2,1-3H3,(H2,32,33)(H,34,40)(H,36,38)(H,37,39)
InChIKeyKUYAIBRKSUCKRX-UHFFFAOYSA-N
XLogP2.38
TPSA233.40 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.75
LogP ≤ 52.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

Azd2858
CID 10138980
VE-821
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3-amino-6-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
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CID 10177172

Frequently Asked Questions

What is the IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-[2-[3-[(4-aminophenyl)sulfonylamino]-2-methyl-3-oxopropyl]-4-methylphenyl]pyrazine-2-carboxamide?
The IUPAC name of N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-[2-[3-[(4-aminophenyl)sulfonylamino]-2-methyl-3-oxopropyl]-4-methylphenyl]pyrazine-2-carboxamide (CID 156816903) is N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-[2-[3-[(4-aminophenyl)sulfonylamino]-2-methyl-3-oxopropyl]-4-methylphenyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-[2-[3-[(4-aminophenyl)sulfonylamino]-2-methyl-3-oxopropyl]-4-methylphenyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-[2-[3-[(4-aminophenyl)sulfonylamino]-2-methyl-3-oxopropyl]-4-methylphenyl]pyrazine-2-carboxamide is CC(=O)NS(=O)(=O)c1ccc(NC(=O)c2nc(-c3ccc(C)cc3CC(C)C(=O)NS(=O)(=O)c3ccc(N)cc3)cnc2N)cc1.
What is the InChIKey of N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-[2-[3-[(4-aminophenyl)sulfonylamino]-2-methyl-3-oxopropyl]-4-methylphenyl]pyrazine-2-carboxamide?
The InChIKey is KUYAIBRKSUCKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O7S2/c1-17-4-13-25(20(14-17)15-18(2)29(39)37-46(43,44)23-9-5-21(31)6-10-23)26-16-33-28(32)27(35-26)30(40)34-22-7-11-24(12-8-22)45(41,42)36-19(3)38/h4-14,16,18H,15,31H2,1-3H3,(H2,32,33)(H,34,40)(H,36,38)(H,37,39).
What are the key properties of N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-[2-[3-[(4-aminophenyl)sulfonylamino]-2-methyl-3-oxopropyl]-4-methylphenyl]pyrazine-2-carboxamide?
N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-[2-[3-[(4-aminophenyl)sulfonylamino]-2-methyl-3-oxopropyl]-4-methylphenyl]pyrazine-2-carboxamide has a molecular weight of 665.75 g/mol, XLogP of 2.38, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(acetylsulfamoyl)phenyl]-3-amino-6-[2-[3-[(4-aminophenyl)sulfonylamino]-2-methyl-3-oxopropyl]-4-methylphenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 156816903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).