4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

C32H32FN3O6S2 — CID 22730133

IUPAC4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
SMILESCC(C)(C)OCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C32H32FN3O6S2/c1-32(2,3)42-20-26(21-43-27-7-5-4-6-8-27)34-29-18-17-28(19-30(29)36(38)39)44(40,41)35-31(37)24-11-9-22(10-12-24)23-13-15-25(33)16-14-23/h4-19,26,34H,20-21H2,1-3H3,(H,35,37)
InChIKeyHRGKCDFILQUAIT-UHFFFAOYSA-N
MW637.76 g/mol
LogP6.91
Rot. Bonds12

About 4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide

4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (PubChem CID 22730133) has the molecular formula C32H32FN3O6S2 and a molecular weight of 637.76 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
PubChem CID22730133
Molecular FormulaC32H32FN3O6S2
Molecular Weight637.76 g/mol
Exact Mass637.17
IUPAC Name4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
SMILESCC(C)(C)OCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C32H32FN3O6S2/c1-32(2,3)42-20-26(21-43-27-7-5-4-6-8-27)34-29-18-17-28(19-30(29)36(38)39)44(40,41)35-31(37)24-11-9-22(10-12-24)23-13-15-25(33)16-14-23/h4-19,26,34H,20-21H2,1-3H3,(H,35,37)
InChIKeyHRGKCDFILQUAIT-UHFFFAOYSA-N
XLogP6.91
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.76
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 22730161
N-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730874
4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 155569283
N-[4-[[3-(dimethylamino)-2-phenylsulfanylpropyl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730672
N-[4-[[(2R)-4-[[4-(hydroxyamino)-4-oxobutyl]-methylamino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-methylbenzamide
CID 143645803
N-[4-[2-(4-chlorophenyl)sulfanylethylamino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730355
4-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(1-morpholin-4-yl-3-phenylsulfanylpropan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 22730485
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-1-[2-(dimethylamino)ethoxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 54575125
N-[4-[[(2R)-1-(2,5-dihydroxypyrrol-1-yl)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[2-methoxy-4-(3-morpholin-4-yl-3-oxopropyl)phenyl]benzamide
CID 91277411
N-[4-[[(2R)-6-(dimethylamino)-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4,4-dimethylpiperidin-1-yl)benzamide
CID 11721651
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[4-[methyl(propan-2-yl)amino]-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 77220669
N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730610

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The IUPAC name of 4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide (CID 22730133) is 4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is CC(C)(C)OCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
The InChIKey is HRGKCDFILQUAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O6S2/c1-32(2,3)42-20-26(21-43-27-7-5-4-6-8-27)34-29-18-17-28(19-30(29)36(38)39)44(40,41)35-31(37)24-11-9-22(10-12-24)23-13-15-25(33)16-14-23/h4-19,26,34H,20-21H2,1-3H3,(H,35,37).
What are the key properties of 4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide?
4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide has a molecular weight of 637.76 g/mol, XLogP of 6.91, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-[4-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide is sourced from PubChem (CID 22730133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).