N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide

C17H17N3O5S — CID 7517558

IUPACN-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide
SMILESCC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc21
InChIInChI=1S/C17H17N3O5S/c1-12(21)19-10-4-5-13-8-9-14(11-16(13)19)18-26(24,25)17-7-3-2-6-15(17)20(22)23/h2-3,6-9,11,18H,4-5,10H2,1H3
InChIKeyJMPCNWGCABUOTP-UHFFFAOYSA-N
MW375.41 g/mol
LogP2.69
Rot. Bonds4

About N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide

N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide (PubChem CID 7517558) has the molecular formula C17H17N3O5S and a molecular weight of 375.41 g/mol. Its IUPAC name is N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide
PubChem CID7517558
Molecular FormulaC17H17N3O5S
Molecular Weight375.41 g/mol
Exact Mass375.09
IUPAC NameN-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide
SMILESCC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc21
InChIInChI=1S/C17H17N3O5S/c1-12(21)19-10-4-5-13-8-9-14(11-16(13)19)18-26(24,25)17-7-3-2-6-15(17)20(22)23/h2-3,6-9,11,18H,4-5,10H2,1H3
InChIKeyJMPCNWGCABUOTP-UHFFFAOYSA-N
XLogP2.69
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
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-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide
CID 7517597
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-nitrobenzenesulfonamide
CID 42388544
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide
CID 43990523
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-3-fluorobenzenesulfonamide
CID 7517556
2-chloro-N-(1-propanoyl-3,4-dihydro-2H-quinolin-7-yl)benzenesulfonamide
CID 42448556
N-(6-acetylnaphthalen-2-yl)-2-nitrobenzenesulfonamide
CID 53468341
ethane;1-(7-nitro-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 143533155
2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 43955900
methyl N-[4-[(1-acetyl-2,3-dihydroindol-6-yl)sulfamoyl]phenyl]carbamate
CID 91624470
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-chlorobenzenesulfonamide
CID 42388549
2-methyl-N-[1-(thiophene-2-carbonyl)-3,4-dihydro-2H-quinolin-7-yl]benzenesulfonamide
CID 7517678
4-(3,4-dihydro-2H-quinolin-1-yl)-N'-(2-nitrophenyl)sulfonyl-4-oxobutanehydrazide
CID 5120538

Frequently Asked Questions

What is the IUPAC name of N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide (CID 7517558) is N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide is CC(=O)N1CCCc2ccc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])cc21.
What is the InChIKey of N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide?
The InChIKey is JMPCNWGCABUOTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O5S/c1-12(21)19-10-4-5-13-8-9-14(11-16(13)19)18-26(24,25)17-7-3-2-6-15(17)20(22)23/h2-3,6-9,11,18H,4-5,10H2,1H3.
What are the key properties of N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide?
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide has a molecular weight of 375.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 7517558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).