2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide

C19H17N3O6S3 — CID 43955900

IUPAC2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1
InChIInChI=1S/C19H17N3O6S3/c23-22(24)17-6-1-2-7-18(17)30(25,26)20-15-9-10-16-14(13-15)5-3-11-21(16)31(27,28)19-8-4-12-29-19/h1-2,4,6-10,12-13,20H,3,5,11H2
InChIKeyNHQIASKEMZGBSO-UHFFFAOYSA-N
MW479.56 g/mol
LogP3.60
Rot. Bonds6

About 2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide

2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide (PubChem CID 43955900) has the molecular formula C19H17N3O6S3 and a molecular weight of 479.56 g/mol. Its IUPAC name is 2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
PubChem CID43955900
Molecular FormulaC19H17N3O6S3
Molecular Weight479.56 g/mol
Exact Mass479.03
IUPAC Name2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1
InChIInChI=1S/C19H17N3O6S3/c23-22(24)17-6-1-2-7-18(17)30(25,26)20-15-9-10-16-14(13-15)5-3-11-21(16)31(27,28)19-8-4-12-29-19/h1-2,4,6-10,12-13,20H,3,5,11H2
InChIKeyNHQIASKEMZGBSO-UHFFFAOYSA-N
XLogP3.60
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 43955914
2,5-difluoro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 43955897
2,4-dimethoxy-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 27441200
3-chloro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide
CID 27546036
N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43955894
N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]-2-nitrobenzenesulfonamide
CID 43990523
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-nitrobenzenesulfonamide
CID 42388544
3,3-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)butanamide
CID 7657771
2-methyl-3-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-7-yl)benzamide
CID 16835304
N-(1-acetyl-3,4-dihydro-2H-quinolin-7-yl)-2-nitrobenzenesulfonamide
CID 7517558
N-[1-(benzenesulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-3-nitrobenzenesulfonamide
CID 16825779
3,5-dimethyl-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzamide
CID 16831226

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide?
The IUPAC name of 2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide (CID 43955900) is 2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide.
What is the SMILES notation for 2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide?
The canonical SMILES for 2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc2c(c1)CCCN2S(=O)(=O)c1cccs1.
What is the InChIKey of 2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide?
The InChIKey is NHQIASKEMZGBSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O6S3/c23-22(24)17-6-1-2-7-18(17)30(25,26)20-15-9-10-16-14(13-15)5-3-11-21(16)31(27,28)19-8-4-12-29-19/h1-2,4,6-10,12-13,20H,3,5,11H2.
What are the key properties of 2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide?
2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide has a molecular weight of 479.56 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(1-thiophen-2-ylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)benzenesulfonamide is sourced from PubChem (CID 43955900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).