N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

C21H19N3O4S2 — CID 88935008

IUPACN-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
SMILESO=Nc1cc(S(=O)(=O)NC(=O)c2ccccc2)ccc1NCCSc1ccccc1
InChIInChI=1S/C21H19N3O4S2/c25-21(16-7-3-1-4-8-16)24-30(27,28)18-11-12-19(20(15-18)23-26)22-13-14-29-17-9-5-2-6-10-17/h1-12,15,22H,13-14H2,(H,24,25)
InChIKeyYZYARVLTYXPQIO-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.41
Rot. Bonds9

About N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (PubChem CID 88935008) has the molecular formula C21H19N3O4S2 and a molecular weight of 441.53 g/mol. Its IUPAC name is N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
PubChem CID88935008
Molecular FormulaC21H19N3O4S2
Molecular Weight441.53 g/mol
Exact Mass441.08
IUPAC NameN-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
SMILESO=Nc1cc(S(=O)(=O)NC(=O)c2ccccc2)ccc1NCCSc1ccccc1
InChIInChI=1S/C21H19N3O4S2/c25-21(16-7-3-1-4-8-16)24-30(27,28)18-11-12-19(20(15-18)23-26)22-13-14-29-17-9-5-2-6-10-17/h1-12,15,22H,13-14H2,(H,24,25)
InChIKeyYZYARVLTYXPQIO-UHFFFAOYSA-N
XLogP4.41
TPSA104.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-6-piperazin-1-ylpyridazine-3-carboxamide
CID 171442939
4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234844
4-[(4-chlorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234768
2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide
CID 53234693
N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide
CID 134153984
4-(4-acetylpiperazin-1-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 11649997
4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 141238340
4-[(1S,4R)-2-bicyclo[2.2.1]hept-2-enyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 21307125
4-[(2S)-2-acetamido-5-methylsulfanylpentanoyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 141238335
4-(2-chloroquinolin-8-yl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 22730498
6-[4-[3-[2-(5-ethoxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylpyridazine-3-carboxamide
CID 171442920
4-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53235092

Frequently Asked Questions

What is the IUPAC name of N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The IUPAC name of N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide (CID 88935008) is N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide.
What is the SMILES notation for N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The canonical SMILES for N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is O=Nc1cc(S(=O)(=O)NC(=O)c2ccccc2)ccc1NCCSc1ccccc1.
What is the InChIKey of N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
The InChIKey is YZYARVLTYXPQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S2/c25-21(16-7-3-1-4-8-16)24-30(27,28)18-11-12-19(20(15-18)23-26)22-13-14-29-17-9-5-2-6-10-17/h1-12,15,22H,13-14H2,(H,24,25).
What are the key properties of N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide?
N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide has a molecular weight of 441.53 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide is sourced from PubChem (CID 88935008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).