N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide

C26H19ClN2O5S — CID 2461554

IUPACN-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide
SMILESCOc1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H19ClN2O5S/c1-33-19-9-11-20(12-10-19)34-24-13-8-18(27)16-22(24)28-26(30)17-7-14-25(23(15-17)29(31)32)35-21-5-3-2-4-6-21/h2-16H,1H3,(H,28,30)
InChIKeyGMDIUHQUIVURAM-UHFFFAOYSA-N
MW506.97 g/mol
LogP7.45
Rot. Bonds8

About N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide

N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide (PubChem CID 2461554) has the molecular formula C26H19ClN2O5S and a molecular weight of 506.97 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide
PubChem CID2461554
Molecular FormulaC26H19ClN2O5S
Molecular Weight506.97 g/mol
Exact Mass506.07
IUPAC NameN-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide
SMILESCOc1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C26H19ClN2O5S/c1-33-19-9-11-20(12-10-19)34-24-13-8-18(27)16-22(24)28-26(30)17-7-14-25(23(15-17)29(31)32)35-21-5-3-2-4-6-21/h2-16H,1H3,(H,28,30)
InChIKeyGMDIUHQUIVURAM-UHFFFAOYSA-N
XLogP7.45
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.97
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[5-chloro-2-(4-methoxyphenoxy)phenyl]-2-nitrobenzamide
CID 26267184
4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1340542
4-chloro-N-(5-chloro-2-phenoxyphenyl)-2-nitrobenzamide
CID 24676480
N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-6-methoxypyridine-3-carboxamide
CID 134056596
N-(5-chloro-2-methylphenyl)-4-methoxy-3-nitrobenzamide
CID 2268452
N-(5-chloro-2-phenoxyphenyl)benzamide
CID 956230
N-(5-chloro-2-phenoxyphenyl)-6-methoxypyridine-3-carboxamide
CID 30779619
N-(5-chloro-2-phenoxyphenyl)-4-methylbenzamide
CID 956260
6-chloro-N-[5-chloro-2-(4-methoxyphenoxy)phenyl]pyridine-3-carboxamide
CID 26267192
N-[5-chloro-2-[(3-methoxyphenyl)methoxy]phenyl]-4-methoxy-3-nitrobenzamide
CID 132816125
N-(2,4-dichlorophenyl)-4-methoxy-3-nitrobenzamide
CID 711542
1-(4-chlorophenyl)sulfanyl-4-methoxy-2-nitrobenzene
CID 91875623

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide?
The IUPAC name of N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide (CID 2461554) is N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide.
What is the SMILES notation for N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide?
The canonical SMILES for N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide is COc1ccc(Oc2ccc(Cl)cc2NC(=O)c2ccc(Sc3ccccc3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide?
The InChIKey is GMDIUHQUIVURAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O5S/c1-33-19-9-11-20(12-10-19)34-24-13-8-18(27)16-22(24)28-26(30)17-7-14-25(23(15-17)29(31)32)35-21-5-3-2-4-6-21/h2-16H,1H3,(H,28,30).
What are the key properties of N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide?
N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide has a molecular weight of 506.97 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-nitro-4-phenylsulfanylbenzamide is sourced from PubChem (CID 2461554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).