4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide

C16H14N4O5S — CID 71818250

IUPAC4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCSc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C16H14N4O5S/c1-24-11-4-2-10(3-5-11)16(21)17-8-9-26-13-7-6-12(20(22)23)14-15(13)19-25-18-14/h2-7H,8-9H2,1H3,(H,17,21)
InChIKeyNFMPTEWSGVVPAC-UHFFFAOYSA-N
MW374.38 g/mol
LogP2.66
Rot. Bonds7

About 4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide

4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide (PubChem CID 71818250) has the molecular formula C16H14N4O5S and a molecular weight of 374.38 g/mol. Its IUPAC name is 4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide
PubChem CID71818250
Molecular FormulaC16H14N4O5S
Molecular Weight374.38 g/mol
Exact Mass374.07
IUPAC Name4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide
SMILESCOc1ccc(C(=O)NCCSc2ccc([N+](=O)[O-])c3nonc23)cc1
InChIInChI=1S/C16H14N4O5S/c1-24-11-4-2-10(3-5-11)16(21)17-8-9-26-13-7-6-12(20(22)23)14-15(13)19-25-18-14/h2-7H,8-9H2,1H3,(H,17,21)
InChIKeyNFMPTEWSGVVPAC-UHFFFAOYSA-N
XLogP2.66
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide?
The IUPAC name of 4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide (CID 71818250) is 4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide.
What is the SMILES notation for 4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide?
The canonical SMILES for 4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide is COc1ccc(C(=O)NCCSc2ccc([N+](=O)[O-])c3nonc23)cc1.
What is the InChIKey of 4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide?
The InChIKey is NFMPTEWSGVVPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O5S/c1-24-11-4-2-10(3-5-11)16(21)17-8-9-26-13-7-6-12(20(22)23)14-15(13)19-25-18-14/h2-7H,8-9H2,1H3,(H,17,21).
What are the key properties of 4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide?
4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide has a molecular weight of 374.38 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]ethyl]benzamide is sourced from PubChem (CID 71818250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).