2-nitro-N-(3-phenylphenyl)-2-(sulfanylmethoxy)acetamide

C15H14N2O4S — CID 88780014

IUPAC2-nitro-N-(3-phenylphenyl)-2-(sulfanylmethoxy)acetamide
SMILESO=C(Nc1cccc(-c2ccccc2)c1)C(OCS)[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4S/c18-14(15(17(19)20)21-10-22)16-13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-9,15,22H,10H2,(H,16,18)
InChIKeyHRKORHFKBYGQSN-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.80
Rot. Bonds6

About 2-nitro-N-(3-phenylphenyl)-2-(sulfanylmethoxy)acetamide

2-nitro-N-(3-phenylphenyl)-2-(sulfanylmethoxy)acetamide (PubChem CID 88780014) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 2-nitro-N-(3-phenylphenyl)-2-(sulfanylmethoxy)acetamide.

Molecular Properties

Compound Name2-nitro-N-(3-phenylphenyl)-2-(sulfanylmethoxy)acetamide
PubChem CID88780014
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name2-nitro-N-(3-phenylphenyl)-2-(sulfanylmethoxy)acetamide
SMILESO=C(Nc1cccc(-c2ccccc2)c1)C(OCS)[N+](=O)[O-]
InChIInChI=1S/C15H14N2O4S/c18-14(15(17(19)20)21-10-22)16-13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-9,15,22H,10H2,(H,16,18)
InChIKeyHRKORHFKBYGQSN-UHFFFAOYSA-N
XLogP2.80
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-phenylphenyl)carbamic acid
CID 611602
5-amino-2-methyl-N-(3-phenylphenyl)pentanamide
CID 143299343
1-[3-(3-nitrophenyl)phenyl]-3-phenylurea
CID 110446797
N-[3-(4-nitrophenyl)phenyl]benzamide
CID 170346171
2-amino-3-hydroxy-N-[3-(3-phenylphenoxy)phenyl]propanamide
CID 135387436
(2R)-N-(3-nitrophenyl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 38925963
(2R)-2-ethoxy-N-(3-nitrophenyl)butanamide
CID 94183984
methyl N-[3-(3-nitrophenyl)phenyl]carbamate
CID 110459530
(2S,3R)-2,3-dibenzoyloxy-4-(3-nitroanilino)-4-oxobutanoic acid
CID 41302237
2-cyano-N-(3-nitrophenyl)-2-phenylacetamide
CID 62877185
3-chloro-2-nitro-N-phenylpropanamide
CID 87880958
(2S)-2-amino-3-methyl-N-(3-nitrophenyl)pentanamide
CID 61172453

Frequently Asked Questions

What is the IUPAC name of 2-nitro-N-(3-phenylphenyl)-2-(sulfanylmethoxy)acetamide?
The IUPAC name of 2-nitro-N-(3-phenylphenyl)-2-(sulfanylmethoxy)acetamide (CID 88780014) is 2-nitro-N-(3-phenylphenyl)-2-(sulfanylmethoxy)acetamide.
What is the SMILES notation for 2-nitro-N-(3-phenylphenyl)-2-(sulfanylmethoxy)acetamide?
The canonical SMILES for 2-nitro-N-(3-phenylphenyl)-2-(sulfanylmethoxy)acetamide is O=C(Nc1cccc(-c2ccccc2)c1)C(OCS)[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-(3-phenylphenyl)-2-(sulfanylmethoxy)acetamide?
The InChIKey is HRKORHFKBYGQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c18-14(15(17(19)20)21-10-22)16-13-8-4-7-12(9-13)11-5-2-1-3-6-11/h1-9,15,22H,10H2,(H,16,18).
What are the key properties of 2-nitro-N-(3-phenylphenyl)-2-(sulfanylmethoxy)acetamide?
2-nitro-N-(3-phenylphenyl)-2-(sulfanylmethoxy)acetamide has a molecular weight of 318.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(3-phenylphenyl)-2-(sulfanylmethoxy)acetamide is sourced from PubChem (CID 88780014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).