N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide

C30H28F3N3O6S3 — CID 56656109

IUPACN-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide
SMILESNS(=O)(=O)c1ccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H28F3N3O6S3/c31-30(32,33)42-25-12-10-24(11-13-25)29(37)35-45(40,41)28-16-8-23(9-17-28)21-36(18-19-43-26-4-2-1-3-5-26)20-22-6-14-27(15-7-22)44(34,38)39/h1-17H,18-21H2,(H,35,37)(H2,34,38,39)
InChIKeyHGPNPSRJOWEJNS-UHFFFAOYSA-N
MW679.76 g/mol
LogP5.15
Rot. Bonds13

About N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide

N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide (PubChem CID 56656109) has the molecular formula C30H28F3N3O6S3 and a molecular weight of 679.76 g/mol. Its IUPAC name is N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide
PubChem CID56656109
Molecular FormulaC30H28F3N3O6S3
Molecular Weight679.76 g/mol
Exact Mass679.11
IUPAC NameN-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide
SMILESNS(=O)(=O)c1ccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C30H28F3N3O6S3/c31-30(32,33)42-25-12-10-24(11-13-25)29(37)35-45(40,41)28-16-8-23(9-17-28)21-36(18-19-43-26-4-2-1-3-5-26)20-22-6-14-27(15-7-22)44(34,38)39/h1-17H,18-21H2,(H,35,37)(H2,34,38,39)
InChIKeyHGPNPSRJOWEJNS-UHFFFAOYSA-N
XLogP5.15
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.76
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide with MolForge

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Related Compounds

N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
CID 121298499
N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide
CID 56656492
N-[4-[[(3-methoxyphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfanyl-4-(trifluoromethoxy)benzamide
CID 146324742
N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide
CID 88935004
N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
CID 121298532
4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide
CID 143852645
4-phenylsulfanyl-1-[4-(trifluoromethoxy)phenyl]butan-1-one
CID 132539511
3-phenylsulfanyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 24584153
4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfamoyl]benzamide
CID 87032752
N-(2-phenylsulfanylethyl)-N-[(4-sulfamoylphenyl)methyl]naphthalene-1-carboxamide
CID 56656245
4-[2-[4-(trifluoromethoxy)phenyl]ethylsulfanyl]benzamide
CID 175987906
3-[benzyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 24555949

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide (CID 56656109) is N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide is NS(=O)(=O)c1ccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(OC(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide?
The InChIKey is HGPNPSRJOWEJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O6S3/c31-30(32,33)42-25-12-10-24(11-13-25)29(37)35-45(40,41)28-16-8-23(9-17-28)21-36(18-19-43-26-4-2-1-3-5-26)20-22-6-14-27(15-7-22)44(34,38)39/h1-17H,18-21H2,(H,35,37)(H2,34,38,39).
What are the key properties of N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide?
N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide has a molecular weight of 679.76 g/mol, XLogP of 5.15, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 56656109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).