N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide

C29H26FN3O5S2 — CID 56656492

IUPACN-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(CN(CCSc2ccccc2)Cc2ccc(F)c([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C29H26FN3O5S2/c30-27-16-13-23(19-28(27)33(35)36)21-32(17-18-39-25-9-5-2-6-10-25)20-22-11-14-26(15-12-22)40(37,38)31-29(34)24-7-3-1-4-8-24/h1-16,19H,17-18,20-21H2,(H,31,34)
InChIKeyATMXUUOOVUBGGH-UHFFFAOYSA-N
MW579.68 g/mol
LogP5.65
Rot. Bonds12

About N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide

N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide (PubChem CID 56656492) has the molecular formula C29H26FN3O5S2 and a molecular weight of 579.68 g/mol. Its IUPAC name is N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide.

Molecular Properties

Compound NameN-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide
PubChem CID56656492
Molecular FormulaC29H26FN3O5S2
Molecular Weight579.68 g/mol
Exact Mass579.13
IUPAC NameN-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(CN(CCSc2ccccc2)Cc2ccc(F)c([N+](=O)[O-])c2)cc1)c1ccccc1
InChIInChI=1S/C29H26FN3O5S2/c30-27-16-13-23(19-28(27)33(35)36)21-32(17-18-39-25-9-5-2-6-10-25)20-22-11-14-26(15-12-22)40(37,38)31-29(34)24-7-3-1-4-8-24/h1-16,19H,17-18,20-21H2,(H,31,34)
InChIKeyATMXUUOOVUBGGH-UHFFFAOYSA-N
XLogP5.65
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.68
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide
CID 88935004
N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide
CID 56656109
N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
CID 121298499
N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
CID 121298532
2-fluoro-N-[4-[[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylcarbamoyl]phenyl]benzamide
CID 53234693
4-[(4-chlorobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234768
N-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide
CID 146324790
4-[(4-nitrobenzoyl)amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 53234844
N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730355
N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-4-(3-phenylpropanoylamino)benzamide
CID 134153984
2-chloro-N-(4-chlorophenyl)sulfonyl-4-nitrobenzamide;N-(4-chlorophenyl)sulfonylbenzamide
CID 11239298
4-[3,4-bis(2,4-difluorophenyl)-2,5-dioxopyrrol-1-yl]-N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbutanamide
CID 121298466

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide?
The IUPAC name of N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide (CID 56656492) is N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide.
What is the SMILES notation for N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide?
The canonical SMILES for N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(CN(CCSc2ccccc2)Cc2ccc(F)c([N+](=O)[O-])c2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide?
The InChIKey is ATMXUUOOVUBGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O5S2/c30-27-16-13-23(19-28(27)33(35)36)21-32(17-18-39-25-9-5-2-6-10-25)20-22-11-14-26(15-12-22)40(37,38)31-29(34)24-7-3-1-4-8-24/h1-16,19H,17-18,20-21H2,(H,31,34).
What are the key properties of N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide?
N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide has a molecular weight of 579.68 g/mol, XLogP of 5.65, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide is sourced from PubChem (CID 56656492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).