N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide

C29H25FN4O5S2 — CID 88935004

IUPACN-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide
SMILESO=Nc1cccc(C(=O)NS(=O)(=O)c2ccc(CN(CCSc3ccccc3)Cc3ccc(F)c(N=O)c3)cc2)c1
InChIInChI=1S/C29H25FN4O5S2/c30-27-14-11-22(17-28(27)32-37)20-34(15-16-40-25-7-2-1-3-8-25)19-21-9-12-26(13-10-21)41(38,39)33-29(35)23-5-4-6-24(18-23)31-36/h1-14,17-18H,15-16,19-20H2,(H,33,35)
InChIKeyHPAYSSLLIHUIBP-UHFFFAOYSA-N
MW592.67 g/mol
LogP6.53
Rot. Bonds13

About N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide

N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide (PubChem CID 88935004) has the molecular formula C29H25FN4O5S2 and a molecular weight of 592.67 g/mol. Its IUPAC name is N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide.

Molecular Properties

Compound NameN-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide
PubChem CID88935004
Molecular FormulaC29H25FN4O5S2
Molecular Weight592.67 g/mol
Exact Mass592.13
IUPAC NameN-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide
SMILESO=Nc1cccc(C(=O)NS(=O)(=O)c2ccc(CN(CCSc3ccccc3)Cc3ccc(F)c(N=O)c3)cc2)c1
InChIInChI=1S/C29H25FN4O5S2/c30-27-14-11-22(17-28(27)32-37)20-34(15-16-40-25-7-2-1-3-8-25)19-21-9-12-26(13-10-21)41(38,39)33-29(35)23-5-4-6-24(18-23)31-36/h1-14,17-18H,15-16,19-20H2,(H,33,35)
InChIKeyHPAYSSLLIHUIBP-UHFFFAOYSA-N
XLogP6.53
TPSA125.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.67
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide
CID 56656492
N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
CID 121298499
N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide
CID 56656109
N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
CID 121298532
N-[3-nitroso-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 88935008
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
N-[4-[[(2-chloro-6-fluorophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanylbenzamide
CID 146324790
2-[4-[[(4-azidophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-1-naphthalen-1-ylethanone;sulfur dioxide
CID 123989891
4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide
CID 143852645
[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylazaniumylideneazanide
CID 140615951
N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide
CID 146324742
N-(4-fluorophenyl)sulfonyl-3-(methylsulfonylmethyl)benzamide
CID 110166612

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide?
The IUPAC name of N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide (CID 88935004) is N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide.
What is the SMILES notation for N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide?
The canonical SMILES for N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide is O=Nc1cccc(C(=O)NS(=O)(=O)c2ccc(CN(CCSc3ccccc3)Cc3ccc(F)c(N=O)c3)cc2)c1.
What is the InChIKey of N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide?
The InChIKey is HPAYSSLLIHUIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O5S2/c30-27-14-11-22(17-28(27)32-37)20-34(15-16-40-25-7-2-1-3-8-25)19-21-9-12-26(13-10-21)41(38,39)33-29(35)23-5-4-6-24(18-23)31-36/h1-14,17-18H,15-16,19-20H2,(H,33,35).
What are the key properties of N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide?
N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide has a molecular weight of 592.67 g/mol, XLogP of 6.53, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide is sourced from PubChem (CID 88935004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).