ethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide

C20H19N3O3S — CID 143657426

IUPACethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide
SMILESCC.O=C(Nc1ccc(Sc2ccncc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13N3O3S.C2H6/c22-18(13-1-5-15(6-2-13)21(23)24)20-14-3-7-16(8-4-14)25-17-9-11-19-12-10-17;1-2/h1-12H,(H,20,22);1-2H3
InChIKeyDJMDUPGFFAPGHY-UHFFFAOYSA-N
MW381.46 g/mol
LogP5.42
Rot. Bonds5

About ethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide

ethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide (PubChem CID 143657426) has the molecular formula C20H19N3O3S and a molecular weight of 381.46 g/mol. Its IUPAC name is ethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide.

Molecular Properties

Compound Nameethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide
PubChem CID143657426
Molecular FormulaC20H19N3O3S
Molecular Weight381.46 g/mol
Exact Mass381.11
IUPAC Nameethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide
SMILESCC.O=C(Nc1ccc(Sc2ccncc2)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13N3O3S.C2H6/c22-18(13-1-5-15(6-2-13)21(23)24)20-14-3-7-16(8-4-14)25-17-9-11-19-12-10-17;1-2/h1-12H,(H,20,22);1-2H3
InChIKeyDJMDUPGFFAPGHY-UHFFFAOYSA-N
XLogP5.42
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.46
LogP ≤ 55.42
H-Bond Donors ≤ 51
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-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-nitrobenzamide
CID 7925842
4-(2,2-dimethylpropanoylamino)-N-(4-nitrophenyl)benzamide
CID 2866891
3-(2,2-dimethylpropanoylamino)-N-[4-(4-nitrophenyl)sulfanylphenyl]benzamide
CID 1369130
N-[4-(4-bromophenyl)sulfanylphenyl]pyridine-4-carboxamide
CID 18270594
4-nitro-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 59458005
N-(4-methoxyphenyl)-4-nitrobenzamide
CID 532159
4-(ethylamino)-N-(4-nitrophenyl)benzamide
CID 62165605
N,N-dimethyl-4-[(4-nitrobenzoyl)amino]benzamide
CID 4824063
N-(4-amino-3-methylphenyl)-4-nitrobenzamide
CID 147874410
N'-(4-nitrophenyl)pyridine-4-carbohydrazide
CID 21205889
N-(3,4-dinitrophenyl)-4-nitrobenzamide
CID 5185042
4-[2-[4-[(4-nitrobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 23096034

Frequently Asked Questions

What is the IUPAC name of ethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide?
The IUPAC name of ethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide (CID 143657426) is ethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide.
What is the SMILES notation for ethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide?
The canonical SMILES for ethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide is CC.O=C(Nc1ccc(Sc2ccncc2)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide?
The InChIKey is DJMDUPGFFAPGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S.C2H6/c22-18(13-1-5-15(6-2-13)21(23)24)20-14-3-7-16(8-4-14)25-17-9-11-19-12-10-17;1-2/h1-12H,(H,20,22);1-2H3.
What are the key properties of ethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide?
ethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide has a molecular weight of 381.46 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-nitro-N-(4-pyridin-4-ylsulfanylphenyl)benzamide is sourced from PubChem (CID 143657426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).