N-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide

C33H34FN5O6S2 — CID 22730874

IUPACN-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
SMILESCC(C)(C)NC(=O)NCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C33H34FN5O6S2/c1-33(2,3)37-32(41)35-20-26(21-46-27-7-5-4-6-8-27)36-29-18-17-28(19-30(29)39(42)43)47(44,45)38-31(40)24-11-9-22(10-12-24)23-13-15-25(34)16-14-23/h4-19,26,36H,20-21H2,1-3H3,(H,38,40)(H2,35,37,41)
InChIKeyCJZASEPFXASIEU-UHFFFAOYSA-N
MW679.80 g/mol
LogP6.19
Rot. Bonds12

About N-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide

N-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide (PubChem CID 22730874) has the molecular formula C33H34FN5O6S2 and a molecular weight of 679.80 g/mol. Its IUPAC name is N-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide.

Molecular Properties

Compound NameN-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
PubChem CID22730874
Molecular FormulaC33H34FN5O6S2
Molecular Weight679.80 g/mol
Exact Mass679.19
IUPAC NameN-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
SMILESCC(C)(C)NC(=O)NCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C33H34FN5O6S2/c1-33(2,3)37-32(41)35-20-26(21-46-27-7-5-4-6-8-27)36-29-18-17-28(19-30(29)39(42)43)47(44,45)38-31(40)24-11-9-22(10-12-24)23-13-15-25(34)16-14-23/h4-19,26,36H,20-21H2,1-3H3,(H,38,40)(H2,35,37,41)
InChIKeyCJZASEPFXASIEU-UHFFFAOYSA-N
XLogP6.19
TPSA159.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.80
LogP ≤ 56.19
H-Bond Donors ≤ 54
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-[[1-[(2-methylpropan-2-yl)oxy]-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 22730133
4-(4-fluorophenyl)-N-[4-[(4-hydroxy-1-phenylsulfanylbutan-2-yl)amino]-3-nitrophenyl]sulfonylbenzamide
CID 22730161
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-(8-azaspiro[4.5]decan-8-yl)-N-[4-[[6-[(2-hydroxyacetyl)amino]-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 22730841
N-[4-[[(2R)-6-(dimethylamino)-1-phenylsulfanylhexan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4,4-dimethylpiperidin-1-yl)benzamide
CID 11721651
4-[[(2S)-2-acetamido-3-methylbutyl]amino]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 141238340
N-[4-(3-cyclohexylpropylamino)-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide
CID 22730610
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[[(2R)-4-dimethylarsanyl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 87692795

Frequently Asked Questions

What is the IUPAC name of N-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide?
The IUPAC name of N-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide (CID 22730874) is N-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide.
What is the SMILES notation for N-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide?
The canonical SMILES for N-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide is CC(C)(C)NC(=O)NCC(CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(F)cc3)cc2)cc1[N+](=O)[O-].
What is the InChIKey of N-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide?
The InChIKey is CJZASEPFXASIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34FN5O6S2/c1-33(2,3)37-32(41)35-20-26(21-46-27-7-5-4-6-8-27)36-29-18-17-28(19-30(29)39(42)43)47(44,45)38-31(40)24-11-9-22(10-12-24)23-13-15-25(34)16-14-23/h4-19,26,36H,20-21H2,1-3H3,(H,38,40)(H2,35,37,41).
What are the key properties of N-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide?
N-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide has a molecular weight of 679.80 g/mol, XLogP of 6.19, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[1-(tert-butylcarbamoylamino)-3-phenylsulfanylpropan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-(4-fluorophenyl)benzamide is sourced from PubChem (CID 22730874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).