N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-nitro-1H-indole-3-carboxamide

C21H24N4O5S — CID 47090958

IUPACN-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-nitro-1H-indole-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C21H24N4O5S/c1-4-24(5-2)31(29,30)17-9-6-15(7-10-17)14(3)23-21(26)19-13-22-20-11-8-16(25(27)28)12-18(19)20/h6-14,22H,4-5H2,1-3H3,(H,23,26)
InChIKeyJTPRJOXLKOLADU-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.60
Rot. Bonds8

About N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-nitro-1H-indole-3-carboxamide

N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-nitro-1H-indole-3-carboxamide (PubChem CID 47090958) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-nitro-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-nitro-1H-indole-3-carboxamide
PubChem CID47090958
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC NameN-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-nitro-1H-indole-3-carboxamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1
InChIInChI=1S/C21H24N4O5S/c1-4-24(5-2)31(29,30)17-9-6-15(7-10-17)14(3)23-21(26)19-13-22-20-11-8-16(25(27)28)12-18(19)20/h6-14,22H,4-5H2,1-3H3,(H,23,26)
InChIKeyJTPRJOXLKOLADU-UHFFFAOYSA-N
XLogP3.60
TPSA125.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2-(trifluoromethyl)benzamide
CID 32752664
(E)-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-(3-nitrophenyl)prop-2-enamide
CID 55338990
2,3-dichloro-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]benzamide
CID 112765419
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2-methyl-5-methylsulfanylbenzamide
CID 55532925
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-4-iodobenzamide
CID 55339070
5-nitro-N-[2-(2H-tetrazol-5-yl)propyl]-1H-indole-3-carboxamide
CID 75523052
6-(diethylsulfamoyl)-4-oxo-N-(4-phenylbutan-2-yl)-1H-quinoline-3-carboxamide
CID 5216666
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,6-difluorobenzamide
CID 51151532
1-[(1S)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-3-[(1R)-1-(3,4-difluorophenyl)ethyl]urea
CID 52535105
(2R)-2-amino-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]propanamide
CID 119269826
5-bromo-N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]pyridine-3-carboxamide
CID 17448990
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-2-oxochromene-3-carboxamide
CID 42893558

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-nitro-1H-indole-3-carboxamide?
The IUPAC name of N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-nitro-1H-indole-3-carboxamide (CID 47090958) is N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-nitro-1H-indole-3-carboxamide.
What is the SMILES notation for N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-nitro-1H-indole-3-carboxamide?
The canonical SMILES for N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-nitro-1H-indole-3-carboxamide is CCN(CC)S(=O)(=O)c1ccc(C(C)NC(=O)c2c[nH]c3ccc([N+](=O)[O-])cc23)cc1.
What is the InChIKey of N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-nitro-1H-indole-3-carboxamide?
The InChIKey is JTPRJOXLKOLADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-4-24(5-2)31(29,30)17-9-6-15(7-10-17)14(3)23-21(26)19-13-22-20-11-8-16(25(27)28)12-18(19)20/h6-14,22H,4-5H2,1-3H3,(H,23,26).
What are the key properties of N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-nitro-1H-indole-3-carboxamide?
N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-nitro-1H-indole-3-carboxamide has a molecular weight of 444.51 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(diethylsulfamoyl)phenyl]ethyl]-5-nitro-1H-indole-3-carboxamide is sourced from PubChem (CID 47090958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).