4-[4-(methylsulfamoyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

C22H28N6O5S2 — CID 72550623

IUPAC4-[4-(methylsulfamoyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCNS(=O)(=O)c1ccc(Nc2ncnc3[nH]c4c(c23)CC(C(=O)NCCCS(C)(=O)=O)CC4)cc1
InChIInChI=1S/C22H28N6O5S2/c1-23-35(32,33)16-7-5-15(6-8-16)27-20-19-17-12-14(22(29)24-10-3-11-34(2,30)31)4-9-18(17)28-21(19)26-13-25-20/h5-8,13-14,23H,3-4,9-12H2,1-2H3,(H,24,29)(H2,25,26,27,28)
InChIKeyXKRHBTICNIOCNQ-UHFFFAOYSA-N
MW520.64 g/mol
LogP1.27
Rot. Bonds9

About 4-[4-(methylsulfamoyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide

4-[4-(methylsulfamoyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (PubChem CID 72550623) has the molecular formula C22H28N6O5S2 and a molecular weight of 520.64 g/mol. Its IUPAC name is 4-[4-(methylsulfamoyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.

Molecular Properties

Compound Name4-[4-(methylsulfamoyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
PubChem CID72550623
Molecular FormulaC22H28N6O5S2
Molecular Weight520.64 g/mol
Exact Mass520.16
IUPAC Name4-[4-(methylsulfamoyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide
SMILESCNS(=O)(=O)c1ccc(Nc2ncnc3[nH]c4c(c23)CC(C(=O)NCCCS(C)(=O)=O)CC4)cc1
InChIInChI=1S/C22H28N6O5S2/c1-23-35(32,33)16-7-5-15(6-8-16)27-20-19-17-12-14(22(29)24-10-3-11-34(2,30)31)4-9-18(17)28-21(19)26-13-25-20/h5-8,13-14,23H,3-4,9-12H2,1-2H3,(H,24,29)(H2,25,26,27,28)
InChIKeyXKRHBTICNIOCNQ-UHFFFAOYSA-N
XLogP1.27
TPSA163.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.64
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(methylsulfamoyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The IUPAC name of 4-[4-(methylsulfamoyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide (CID 72550623) is 4-[4-(methylsulfamoyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide.
What is the SMILES notation for 4-[4-(methylsulfamoyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The canonical SMILES for 4-[4-(methylsulfamoyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is CNS(=O)(=O)c1ccc(Nc2ncnc3[nH]c4c(c23)CC(C(=O)NCCCS(C)(=O)=O)CC4)cc1.
What is the InChIKey of 4-[4-(methylsulfamoyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
The InChIKey is XKRHBTICNIOCNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O5S2/c1-23-35(32,33)16-7-5-15(6-8-16)27-20-19-17-12-14(22(29)24-10-3-11-34(2,30)31)4-9-18(17)28-21(19)26-13-25-20/h5-8,13-14,23H,3-4,9-12H2,1-2H3,(H,24,29)(H2,25,26,27,28).
What are the key properties of 4-[4-(methylsulfamoyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide?
4-[4-(methylsulfamoyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide has a molecular weight of 520.64 g/mol, XLogP of 1.27, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methylsulfamoyl)anilino]-N-(3-methylsulfonylpropyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-b]indole-6-carboxamide is sourced from PubChem (CID 72550623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).