2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide

C22H14ClN3O3S — CID 2934590

IUPAC2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide
SMILESO=C(Nc1cccc2ncccc12)c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H14ClN3O3S/c23-16-8-3-11-19(26(28)29)21(16)30-20-12-2-1-6-15(20)22(27)25-18-10-4-9-17-14(18)7-5-13-24-17/h1-13H,(H,25,27)
InChIKeyDAUIIGHNAHUROS-UHFFFAOYSA-N
MW435.89 g/mol
LogP6.20
Rot. Bonds5

About 2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide

2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide (PubChem CID 2934590) has the molecular formula C22H14ClN3O3S and a molecular weight of 435.89 g/mol. Its IUPAC name is 2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide.

Molecular Properties

Compound Name2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide
PubChem CID2934590
Molecular FormulaC22H14ClN3O3S
Molecular Weight435.89 g/mol
Exact Mass435.04
IUPAC Name2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide
SMILESO=C(Nc1cccc2ncccc12)c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C22H14ClN3O3S/c23-16-8-3-11-19(26(28)29)21(16)30-20-12-2-1-6-15(20)22(27)25-18-10-4-9-17-14(18)7-5-13-24-17/h1-13H,(H,25,27)
InChIKeyDAUIIGHNAHUROS-UHFFFAOYSA-N
XLogP6.20
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.89
LogP ≤ 56.20
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-quinolin-5-ylpyridine-2-carboxamide
CID 3985423
2-chloro-N-(2-chloro-3-pyridinyl)-3-nitrobenzamide
CID 115930967
2-nitro-N-[5-[(2-nitrobenzoyl)amino]naphthalen-1-yl]benzamide
CID 15997975
2-chloro-N-quinolin-5-ylfuran-3-carboxamide
CID 106685203
2-phenylsulfanyl-N-quinolin-5-ylpyridine-3-carboxamide
CID 55342888
[2-(2-chloro-6-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 1280566
N-(3-chloro-2-pyridinyl)-2-nitrobenzamide
CID 113347276
2-chloro-N'-[5-nitro-6-(quinolin-5-ylamino)pyrimidin-4-yl]benzohydrazide
CID 22535872
N-quinolin-5-yl-2-(trifluoromethyl)benzamide
CID 26242319
[1-oxo-1-(quinolin-5-ylamino)propan-2-yl] 2-(2-nitrophenyl)acetate
CID 55525564
4-chloro-6-methyl-N-quinolin-5-ylpyridine-3-carboxamide
CID 81230952
2-amino-N-(2-chlorophenyl)-3-nitrobenzamide
CID 115677618

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide?
The IUPAC name of 2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide (CID 2934590) is 2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide.
What is the SMILES notation for 2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide?
The canonical SMILES for 2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide is O=C(Nc1cccc2ncccc12)c1ccccc1Sc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide?
The InChIKey is DAUIIGHNAHUROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClN3O3S/c23-16-8-3-11-19(26(28)29)21(16)30-20-12-2-1-6-15(20)22(27)25-18-10-4-9-17-14(18)7-5-13-24-17/h1-13H,(H,25,27).
What are the key properties of 2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide?
2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide has a molecular weight of 435.89 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-nitrophenyl)sulfanyl-N-quinolin-5-ylbenzamide is sourced from PubChem (CID 2934590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).