N-(8-tert-butyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl)-3-phenyl-5-sulfamoyl-1H-indole-2-carboxamide

C27H32N4O4S2 — CID 154584470

IUPACN-(8-tert-butyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl)-3-phenyl-5-sulfamoyl-1H-indole-2-carboxamide
SMILESCC(C)(C)C1CCC2(CC1)SCC(=O)N2NC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1
InChIInChI=1S/C27H32N4O4S2/c1-26(2,3)18-11-13-27(14-12-18)31(22(32)16-36-27)30-25(33)24-23(17-7-5-4-6-8-17)20-15-19(37(28,34)35)9-10-21(20)29-24/h4-10,15,18,29H,11-14,16H2,1-3H3,(H,30,33)(H2,28,34,35)
InChIKeyISUZXLILXAHDQD-UHFFFAOYSA-N
MW540.71 g/mol
LogP4.64
Rot. Bonds4

About N-(8-tert-butyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl)-3-phenyl-5-sulfamoyl-1H-indole-2-carboxamide

N-(8-tert-butyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl)-3-phenyl-5-sulfamoyl-1H-indole-2-carboxamide (PubChem CID 154584470) has the molecular formula C27H32N4O4S2 and a molecular weight of 540.71 g/mol. Its IUPAC name is N-(8-tert-butyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl)-3-phenyl-5-sulfamoyl-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(8-tert-butyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl)-3-phenyl-5-sulfamoyl-1H-indole-2-carboxamide
PubChem CID154584470
Molecular FormulaC27H32N4O4S2
Molecular Weight540.71 g/mol
Exact Mass540.19
IUPAC NameN-(8-tert-butyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl)-3-phenyl-5-sulfamoyl-1H-indole-2-carboxamide
SMILESCC(C)(C)C1CCC2(CC1)SCC(=O)N2NC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1
InChIInChI=1S/C27H32N4O4S2/c1-26(2,3)18-11-13-27(14-12-18)31(22(32)16-36-27)30-25(33)24-23(17-7-5-4-6-8-17)20-15-19(37(28,34)35)9-10-21(20)29-24/h4-10,15,18,29H,11-14,16H2,1-3H3,(H,30,33)(H2,28,34,35)
InChIKeyISUZXLILXAHDQD-UHFFFAOYSA-N
XLogP4.64
TPSA125.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.71
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(8-tert-butyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl)-3-phenyl-5-sulfamoyl-1H-indole-2-carboxamide?
The IUPAC name of N-(8-tert-butyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl)-3-phenyl-5-sulfamoyl-1H-indole-2-carboxamide (CID 154584470) is N-(8-tert-butyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl)-3-phenyl-5-sulfamoyl-1H-indole-2-carboxamide.
What is the SMILES notation for N-(8-tert-butyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl)-3-phenyl-5-sulfamoyl-1H-indole-2-carboxamide?
The canonical SMILES for N-(8-tert-butyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl)-3-phenyl-5-sulfamoyl-1H-indole-2-carboxamide is CC(C)(C)C1CCC2(CC1)SCC(=O)N2NC(=O)c1[nH]c2ccc(S(N)(=O)=O)cc2c1-c1ccccc1.
What is the InChIKey of N-(8-tert-butyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl)-3-phenyl-5-sulfamoyl-1H-indole-2-carboxamide?
The InChIKey is ISUZXLILXAHDQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S2/c1-26(2,3)18-11-13-27(14-12-18)31(22(32)16-36-27)30-25(33)24-23(17-7-5-4-6-8-17)20-15-19(37(28,34)35)9-10-21(20)29-24/h4-10,15,18,29H,11-14,16H2,1-3H3,(H,30,33)(H2,28,34,35).
What are the key properties of N-(8-tert-butyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl)-3-phenyl-5-sulfamoyl-1H-indole-2-carboxamide?
N-(8-tert-butyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl)-3-phenyl-5-sulfamoyl-1H-indole-2-carboxamide has a molecular weight of 540.71 g/mol, XLogP of 4.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-tert-butyl-3-oxo-1-thia-4-azaspiro[4.5]decan-4-yl)-3-phenyl-5-sulfamoyl-1H-indole-2-carboxamide is sourced from PubChem (CID 154584470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).