N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide

C18H18ClN3O4S — CID 112837543

IUPACN-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O4S/c1-10(2)20-18(24)13-6-5-12(19)9-14(13)21-17(23)11-4-7-16(27-3)15(8-11)22(25)26/h4-10H,1-3H3,(H,20,24)(H,21,23)
InChIKeyUEDXELDNQTVCAH-UHFFFAOYSA-N
MW407.88 g/mol
LogP4.36
Rot. Bonds6

About N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide

N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 112837543) has the molecular formula C18H18ClN3O4S and a molecular weight of 407.88 g/mol. Its IUPAC name is N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide
PubChem CID112837543
Molecular FormulaC18H18ClN3O4S
Molecular Weight407.88 g/mol
Exact Mass407.07
IUPAC NameN-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCSc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)NC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18ClN3O4S/c1-10(2)20-18(24)13-6-5-12(19)9-14(13)21-17(23)11-4-7-16(27-3)15(8-11)22(25)26/h4-10H,1-3H3,(H,20,24)(H,21,23)
InChIKeyUEDXELDNQTVCAH-UHFFFAOYSA-N
XLogP4.36
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.88
LogP ≤ 54.36
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

N-(2,4-dichlorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 4849217
4-chloro-2-[(4-fluorobenzoyl)amino]-N-propan-2-ylbenzamide
CID 24662064
4-methylsulfanyl-3-nitro-N-(2,3,4-trifluorophenyl)benzamide
CID 7958703
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
N-(4-bromo-2-fluorophenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 7771079
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654971
methyl 4-methyl-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]benzoate
CID 2671105
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7361859
3-methyl-4-nitro-N-[2-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 1251637
N-(4-bromo-2-methylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 112790080
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
N-(3,5-dimethylphenyl)-4-methylsulfanyl-3-nitrobenzamide
CID 2477356

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide (CID 112837543) is N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide is CSc1ccc(C(=O)Nc2cc(Cl)ccc2C(=O)NC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is UEDXELDNQTVCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4S/c1-10(2)20-18(24)13-6-5-12(19)9-14(13)21-17(23)11-4-7-16(27-3)15(8-11)22(25)26/h4-10H,1-3H3,(H,20,24)(H,21,23).
What are the key properties of N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide?
N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 407.88 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(propan-2-ylcarbamoyl)phenyl]-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 112837543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).