3-morpholin-4-ylsulfonyl-5-nitro-1H-indole-2-carboxamide

C13H14N4O6S — CID 10428193

IUPAC3-morpholin-4-ylsulfonyl-5-nitro-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H14N4O6S/c14-13(18)11-12(24(21,22)16-3-5-23-6-4-16)9-7-8(17(19)20)1-2-10(9)15-11/h1-2,7,15H,3-6H2,(H2,14,18)
InChIKeyATJXRQUNMXDJBI-UHFFFAOYSA-N
MW354.34 g/mol
LogP0.20
Rot. Bonds4

About 3-morpholin-4-ylsulfonyl-5-nitro-1H-indole-2-carboxamide

3-morpholin-4-ylsulfonyl-5-nitro-1H-indole-2-carboxamide (PubChem CID 10428193) has the molecular formula C13H14N4O6S and a molecular weight of 354.34 g/mol. Its IUPAC name is 3-morpholin-4-ylsulfonyl-5-nitro-1H-indole-2-carboxamide.

Molecular Properties

Compound Name3-morpholin-4-ylsulfonyl-5-nitro-1H-indole-2-carboxamide
PubChem CID10428193
Molecular FormulaC13H14N4O6S
Molecular Weight354.34 g/mol
Exact Mass354.06
IUPAC Name3-morpholin-4-ylsulfonyl-5-nitro-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C13H14N4O6S/c14-13(18)11-12(24(21,22)16-3-5-23-6-4-16)9-7-8(17(19)20)1-2-10(9)15-11/h1-2,7,15H,3-6H2,(H2,14,18)
InChIKeyATJXRQUNMXDJBI-UHFFFAOYSA-N
XLogP0.20
TPSA148.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-morpholin-4-ylsulfonyl-5-pyrazin-2-yl-1H-indole-2-carboxamide
CID 10362758
CID 87733354
CID 87733354
3-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)diazenyl]-5-nitro-1H-indol-2-ol
CID 4664439
3-(4-acetylpiperazin-1-yl)sulfonyl-5-chloro-1H-indole-2-carboxamide
CID 10068626
2-[3-(3,5-dimethylphenyl)sulfonyl-5-nitro-1H-indol-2-yl]acetamide
CID 131724381
4-(2-ethyl-5-nitrophenyl)sulfonylmorpholine
CID 47454150
3-methyl-5-nitro-1H-indole-2-carboxylate
CID 6963900
2-morpholin-4-yl-4-nitrobenzamide
CID 118024291
2-nitro-4-(1,4-oxazepan-4-ylsulfonyl)aniline
CID 62967617
1-[4-(2-morpholin-4-ylsulfonyl-4-nitrophenyl)piperazin-1-yl]ethanone
CID 3276698
(3,5-dimethyl-4-morpholin-4-ylsulfonylpyrazol-1-yl)-(4-nitrophenyl)methanone
CID 27452987
4-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]sulfonylmorpholine
CID 5301615

Frequently Asked Questions

What is the IUPAC name of 3-morpholin-4-ylsulfonyl-5-nitro-1H-indole-2-carboxamide?
The IUPAC name of 3-morpholin-4-ylsulfonyl-5-nitro-1H-indole-2-carboxamide (CID 10428193) is 3-morpholin-4-ylsulfonyl-5-nitro-1H-indole-2-carboxamide.
What is the SMILES notation for 3-morpholin-4-ylsulfonyl-5-nitro-1H-indole-2-carboxamide?
The canonical SMILES for 3-morpholin-4-ylsulfonyl-5-nitro-1H-indole-2-carboxamide is NC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1S(=O)(=O)N1CCOCC1.
What is the InChIKey of 3-morpholin-4-ylsulfonyl-5-nitro-1H-indole-2-carboxamide?
The InChIKey is ATJXRQUNMXDJBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O6S/c14-13(18)11-12(24(21,22)16-3-5-23-6-4-16)9-7-8(17(19)20)1-2-10(9)15-11/h1-2,7,15H,3-6H2,(H2,14,18).
What are the key properties of 3-morpholin-4-ylsulfonyl-5-nitro-1H-indole-2-carboxamide?
3-morpholin-4-ylsulfonyl-5-nitro-1H-indole-2-carboxamide has a molecular weight of 354.34 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylsulfonyl-5-nitro-1H-indole-2-carboxamide is sourced from PubChem (CID 10428193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).