N-[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanesulfonamide

C18H14N4O4S — CID 169185930

IUPACN-[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc2c([nH]c3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H14N4O4S/c1-27(25,26)21-16-10-14-13-4-2-3-5-15(13)19-18(14)17(20-16)11-6-8-12(9-7-11)22(23)24/h2-10,19H,1H3,(H,20,21)
InChIKeyGXZUXGMZRJFJCD-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.66
Rot. Bonds4

About N-[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanesulfonamide

N-[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanesulfonamide (PubChem CID 169185930) has the molecular formula C18H14N4O4S and a molecular weight of 382.40 g/mol. Its IUPAC name is N-[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanesulfonamide
PubChem CID169185930
Molecular FormulaC18H14N4O4S
Molecular Weight382.40 g/mol
Exact Mass382.07
IUPAC NameN-[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc2c([nH]c3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C18H14N4O4S/c1-27(25,26)21-16-10-14-13-4-2-3-5-15(13)19-18(14)17(20-16)11-6-8-12(9-7-11)22(23)24/h2-10,19H,1H3,(H,20,21)
InChIKeyGXZUXGMZRJFJCD-UHFFFAOYSA-N
XLogP3.66
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.66
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

3,6-dibromo-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole
CID 169185958
1-[4-(4-methylsulfonylphenyl)phenyl]-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 176780707
benzyl (2S)-4-methyl-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate
CID 141266926
benzyl (2S)-5-amino-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]-5-oxopentanoate
CID 141266925
3-methyl-2-(4-nitrophenyl)-1H-indole
CID 132544245
6-nitro-1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole
CID 73441786
7-(4-nitrophenyl)-5,12-dihydroindolo[3,2-a]carbazole
CID 56641148
1-chloro-3-nitro-9H-carbazole
CID 155673987
4-methyl-N-[2-[4-(4-nitrophenyl)quinazolin-2-yl]phenyl]benzenesulfonamide
CID 122211920
benzyl (2S)-5-(diaminomethylideneamino)-2-[[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanoate
CID 141266905
2-methyl-6-(4-nitrophenyl)phenanthridine
CID 11995600
1-(4-nitrophenoxy)-9H-carbazole
CID 150278984

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanesulfonamide?
The IUPAC name of N-[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanesulfonamide (CID 169185930) is N-[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanesulfonamide is CS(=O)(=O)Nc1cc2c([nH]c3ccccc32)c(-c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of N-[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanesulfonamide?
The InChIKey is GXZUXGMZRJFJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S/c1-27(25,26)21-16-10-14-13-4-2-3-5-15(13)19-18(14)17(20-16)11-6-8-12(9-7-11)22(23)24/h2-10,19H,1H3,(H,20,21).
What are the key properties of N-[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanesulfonamide?
N-[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanesulfonamide has a molecular weight of 382.40 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-nitrophenyl)-9H-pyrido[3,4-b]indol-3-yl]methanesulfonamide is sourced from PubChem (CID 169185930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).