4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide

C14H11ClN2O3S — CID 27312029

IUPAC4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CSc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11ClN2O3S/c15-11-3-1-2-4-13(11)21-8-10-6-5-9(14(16)18)7-12(10)17(19)20/h1-7H,8H2,(H2,16,18)
InChIKeySESZYDZQLJINGD-UHFFFAOYSA-N
MW322.77 g/mol
LogP3.64
Rot. Bonds5

About 4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide

4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide (PubChem CID 27312029) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide
PubChem CID27312029
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide
SMILESNC(=O)c1ccc(CSc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11ClN2O3S/c15-11-3-1-2-4-13(11)21-8-10-6-5-9(14(16)18)7-12(10)17(19)20/h1-7H,8H2,(H2,16,18)
InChIKeySESZYDZQLJINGD-UHFFFAOYSA-N
XLogP3.64
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

chlorobenzene;4-ethyl-3-nitrobenzamide
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4-ethyl-3-nitrobenzamide
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2-(4-carbamoyl-2-nitrophenyl)acetic acid
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4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
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4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide
CID 66128719
3-nitro-4-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfanylmethyl]benzamide
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1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene
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4-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanylmethyl)-3-nitrobenzamide
CID 24526913
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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide?
The IUPAC name of 4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide (CID 27312029) is 4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide?
The canonical SMILES for 4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide is NC(=O)c1ccc(CSc2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide?
The InChIKey is SESZYDZQLJINGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c15-11-3-1-2-4-13(11)21-8-10-6-5-9(14(16)18)7-12(10)17(19)20/h1-7H,8H2,(H2,16,18).
What are the key properties of 4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide?
4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide has a molecular weight of 322.77 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)sulfanylmethyl]-3-nitrobenzamide is sourced from PubChem (CID 27312029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).