N-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide

C15H14ClN3O3S — CID 139950435

IUPACN-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide
SMILESNc1ccc(SCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H14ClN3O3S/c16-14-6-3-11(19(21)22)9-13(14)15(20)18-7-8-23-12-4-1-10(17)2-5-12/h1-6,9H,7-8,17H2,(H,18,20)
InChIKeyHVFADXRJDCBFIW-UHFFFAOYSA-N
MW351.82 g/mol
LogP3.35
Rot. Bonds6

About N-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide

N-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide (PubChem CID 139950435) has the molecular formula C15H14ClN3O3S and a molecular weight of 351.82 g/mol. Its IUPAC name is N-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide
PubChem CID139950435
Molecular FormulaC15H14ClN3O3S
Molecular Weight351.82 g/mol
Exact Mass351.04
IUPAC NameN-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide
SMILESNc1ccc(SCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1
InChIInChI=1S/C15H14ClN3O3S/c16-14-6-3-11(19(21)22)9-13(14)15(20)18-7-8-23-12-4-1-10(17)2-5-12/h1-6,9H,7-8,17H2,(H,18,20)
InChIKeyHVFADXRJDCBFIW-UHFFFAOYSA-N
XLogP3.35
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.82
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[3-[(2-chloro-5-nitrobenzoyl)amino]propyl]-5-nitrobenzamide
CID 4119729
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
N-[2-(3-aminophenoxy)ethyl]-2-chloro-5-nitrobenzamide
CID 139950400
2-chloro-N-(4-methoxybutyl)-5-nitrobenzamide
CID 60789022
2-chloro-5-nitro-N-(3,3,3-trifluoropropyl)benzamide
CID 55175918
2-chloro-N-heptyl-5-nitrobenzamide
CID 5111149
2-chloro-N-[2-(2,2-difluoroethoxy)ethyl]-5-nitrobenzamide
CID 103082387
2-chloro-N-[2-(4-ethoxyphenoxy)ethyl]-5-nitrobenzamide
CID 9022493
2-chloro-5-nitro-N-prop-2-enylbenzamide
CID 2390073
2-amino-N-(3-methylsulfanylpropyl)-5-nitrobenzamide
CID 63961663
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(4-nitrophenyl)acetamide
CID 9258857
2-chloro-N-[2-(2-fluorophenyl)ethyl]-5-nitrobenzamide
CID 35613298

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide?
The IUPAC name of N-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide (CID 139950435) is N-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide.
What is the SMILES notation for N-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide?
The canonical SMILES for N-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide is Nc1ccc(SCCNC(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1.
What is the InChIKey of N-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide?
The InChIKey is HVFADXRJDCBFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3S/c16-14-6-3-11(19(21)22)9-13(14)15(20)18-7-8-23-12-4-1-10(17)2-5-12/h1-6,9H,7-8,17H2,(H,18,20).
What are the key properties of N-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide?
N-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide has a molecular weight of 351.82 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-aminophenyl)sulfanylethyl]-2-chloro-5-nitrobenzamide is sourced from PubChem (CID 139950435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).