N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-4-chloro-3-nitrobenzenesulfonamide

C19H14ClN7O4S — CID 4146673

IUPACN-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-4-chloro-3-nitrobenzenesulfonamide
SMILESN#Cc1c(N)n(CCNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc12
InChIInChI=1S/C19H14ClN7O4S/c20-13-6-5-11(9-16(13)27(28)29)32(30,31)23-7-8-26-18(22)12(10-21)17-19(26)25-15-4-2-1-3-14(15)24-17/h1-6,9,23H,7-8,22H2
InChIKeyXURPTXCIDBMLPP-UHFFFAOYSA-N
MW471.89 g/mol
LogP2.58
Rot. Bonds6

About N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-4-chloro-3-nitrobenzenesulfonamide

N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-4-chloro-3-nitrobenzenesulfonamide (PubChem CID 4146673) has the molecular formula C19H14ClN7O4S and a molecular weight of 471.89 g/mol. Its IUPAC name is N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-4-chloro-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-4-chloro-3-nitrobenzenesulfonamide
PubChem CID4146673
Molecular FormulaC19H14ClN7O4S
Molecular Weight471.89 g/mol
Exact Mass471.05
IUPAC NameN-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-4-chloro-3-nitrobenzenesulfonamide
SMILESN#Cc1c(N)n(CCNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc12
InChIInChI=1S/C19H14ClN7O4S/c20-13-6-5-11(9-16(13)27(28)29)32(30,31)23-7-8-26-18(22)12(10-21)17-19(26)25-15-4-2-1-3-14(15)24-17/h1-6,9,23H,7-8,22H2
InChIKeyXURPTXCIDBMLPP-UHFFFAOYSA-N
XLogP2.58
TPSA169.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.89
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

4-chloro-N-(2-chloroethyl)-3-nitrobenzenesulfonamide
CID 61288897
N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-3-bromobenzamide
CID 2383933
4-chloro-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-nitrobenzenesulfonamide
CID 155680865
3-[(4-chloro-3-nitrophenyl)sulfonylamino]propanoate
CID 7062896
4-chloro-3-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 4878966
4-chloro-3-nitro-N-pent-4-ynylbenzenesulfonamide
CID 106221026
4-chloro-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 61046724
4-chloro-N-(2-ethoxyethyl)-3-nitrobenzenesulfonamide
CID 43591364
2-[(4-chloro-3-nitrophenyl)sulfonylamino]ethyl-methylcarbamic acid
CID 139396861
4-chloro-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-3-nitrobenzenesulfonamide
CID 61047273
4-chloro-N-[(1-methylpyrrol-2-yl)methyl]-3-nitrobenzenesulfonamide
CID 106415843
N-(1-benzyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-3-nitrobenzamide
CID 4963098

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-4-chloro-3-nitrobenzenesulfonamide?
The IUPAC name of N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-4-chloro-3-nitrobenzenesulfonamide (CID 4146673) is N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-4-chloro-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-4-chloro-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-4-chloro-3-nitrobenzenesulfonamide is N#Cc1c(N)n(CCNS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c2nc3ccccc3nc12.
What is the InChIKey of N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-4-chloro-3-nitrobenzenesulfonamide?
The InChIKey is XURPTXCIDBMLPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN7O4S/c20-13-6-5-11(9-16(13)27(28)29)32(30,31)23-7-8-26-18(22)12(10-21)17-19(26)25-15-4-2-1-3-14(15)24-17/h1-6,9,23H,7-8,22H2.
What are the key properties of N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-4-chloro-3-nitrobenzenesulfonamide?
N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-4-chloro-3-nitrobenzenesulfonamide has a molecular weight of 471.89 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-amino-3-cyanopyrrolo[3,2-b]quinoxalin-1-yl)ethyl]-4-chloro-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4146673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).