5-bromo-3-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfinamoyl]-1H-indole-2-carboxamide

C17H16BrN5O6S2 — CID 142861151

IUPAC5-bromo-3-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfinamoyl]-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16BrN5O6S2/c18-10-1-6-14-13(9-10)16(15(22-14)17(19)24)30(27)20-7-8-21-31(28,29)12-4-2-11(3-5-12)23(25)26/h1-6,9,20-22H,7-8H2,(H2,19,24)
InChIKeyGFPMVNSBGWBMHJ-UHFFFAOYSA-N
MW530.38 g/mol
LogP1.53
Rot. Bonds9

About 5-bromo-3-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfinamoyl]-1H-indole-2-carboxamide

5-bromo-3-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfinamoyl]-1H-indole-2-carboxamide (PubChem CID 142861151) has the molecular formula C17H16BrN5O6S2 and a molecular weight of 530.38 g/mol. Its IUPAC name is 5-bromo-3-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfinamoyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-bromo-3-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfinamoyl]-1H-indole-2-carboxamide
PubChem CID142861151
Molecular FormulaC17H16BrN5O6S2
Molecular Weight530.38 g/mol
Exact Mass528.97
IUPAC Name5-bromo-3-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfinamoyl]-1H-indole-2-carboxamide
SMILESNC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16BrN5O6S2/c18-10-1-6-14-13(9-10)16(15(22-14)17(19)24)30(27)20-7-8-21-31(28,29)12-4-2-11(3-5-12)23(25)26/h1-6,9,20-22H,7-8H2,(H2,19,24)
InChIKeyGFPMVNSBGWBMHJ-UHFFFAOYSA-N
XLogP1.53
TPSA177.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.38
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
5-bromo-3-[2-(4-methoxyanilino)ethylsulfamoyl]-1H-indole-2-carboxamide
CID 10073258
2-[(4-amino-3-nitrophenyl)sulfonylamino]ethylurea
CID 83115528
3-amino-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]propanamide;hydrochloride
CID 119305416
2-[(5-bromo-2-nitrophenyl)sulfonylamino]ethylurea
CID 83110096
5-bromo-3-(cyclopropylsulfamoyl)-1H-indole-2-carboxamide
CID 10043916
3-[(4-bromophenyl)sulfonylamino]-N-(2-methyl-5-nitrophenyl)propanamide
CID 17192374
N-tert-butyl-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192795
N-(2-aminoethyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 119382683
4-amino-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride
CID 119305436
2-(4-fluorophenyl)-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]acetamide
CID 60583708
4-nitro-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119400810

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfinamoyl]-1H-indole-2-carboxamide?
The IUPAC name of 5-bromo-3-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfinamoyl]-1H-indole-2-carboxamide (CID 142861151) is 5-bromo-3-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfinamoyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-bromo-3-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfinamoyl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-bromo-3-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfinamoyl]-1H-indole-2-carboxamide is NC(=O)c1[nH]c2ccc(Br)cc2c1S(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-bromo-3-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfinamoyl]-1H-indole-2-carboxamide?
The InChIKey is GFPMVNSBGWBMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O6S2/c18-10-1-6-14-13(9-10)16(15(22-14)17(19)24)30(27)20-7-8-21-31(28,29)12-4-2-11(3-5-12)23(25)26/h1-6,9,20-22H,7-8H2,(H2,19,24).
What are the key properties of 5-bromo-3-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfinamoyl]-1H-indole-2-carboxamide?
5-bromo-3-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfinamoyl]-1H-indole-2-carboxamide has a molecular weight of 530.38 g/mol, XLogP of 1.53, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-[(4-nitrophenyl)sulfonylamino]ethylsulfinamoyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 142861151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).