N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide

C34H32N4O5S3 — CID 121298499

IUPACN-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
SMILESNS(=O)(=O)c1ccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(-c4ccccn4)cc3)cc2)cc1
InChIInChI=1S/C34H32N4O5S3/c35-45(40,41)31-17-9-26(10-18-31)24-38(22-23-44-30-6-2-1-3-7-30)25-27-11-19-32(20-12-27)46(42,43)37-34(39)29-15-13-28(14-16-29)33-8-4-5-21-36-33/h1-21H,22-25H2,(H,37,39)(H2,35,40,41)
InChIKeyKYWIRVBUPDSQGE-UHFFFAOYSA-N
MW672.85 g/mol
LogP5.31
Rot. Bonds13

About N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide

N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide (PubChem CID 121298499) has the molecular formula C34H32N4O5S3 and a molecular weight of 672.85 g/mol. Its IUPAC name is N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide.

Molecular Properties

Compound NameN-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
PubChem CID121298499
Molecular FormulaC34H32N4O5S3
Molecular Weight672.85 g/mol
Exact Mass672.15
IUPAC NameN-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
SMILESNS(=O)(=O)c1ccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(-c4ccccn4)cc3)cc2)cc1
InChIInChI=1S/C34H32N4O5S3/c35-45(40,41)31-17-9-26(10-18-31)24-38(22-23-44-30-6-2-1-3-7-30)25-27-11-19-32(20-12-27)46(42,43)37-34(39)29-15-13-28(14-16-29)33-8-4-5-21-36-33/h1-21H,22-25H2,(H,37,39)(H2,35,40,41)
InChIKeyKYWIRVBUPDSQGE-UHFFFAOYSA-N
XLogP5.31
TPSA139.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.85
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-[4-[[(4-azidosulfonylphenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide
CID 121298532
N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-(trifluoromethoxy)benzamide
CID 56656109
N-[4-[[(4-fluoro-3-nitrophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonylbenzamide
CID 56656492
N-[4-[[(4-fluoro-3-nitrosophenyl)methyl-(2-phenylsulfanylethyl)amino]methyl]phenyl]sulfonyl-3-nitrosobenzamide
CID 88935004
4-[[[(E)-2-methylbut-2-enyl]-(2-phenylsulfanylethyl)amino]methyl]benzenesulfonamide
CID 143852645
N-(2-phenylsulfanylethyl)-N-[(4-sulfamoylphenyl)methyl]naphthalene-1-carboxamide
CID 56656245
N-(2-amino-5-pyridin-2-ylphenyl)-4-[(dimethylamino)methyl]benzamide
CID 126722801
2-chloro-N-(2-chloroethyl)-N-[(4-pyridin-2-ylphenyl)methyl]ethanamine
CID 11034223
N-(4-methyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)-4-sulfamoylbenzamide
CID 70814294
N-benzyl-N-[(4-sulfamoylphenyl)methyl]benzamide
CID 42695464
N-methyl-4-pyridin-2-ylbenzamide
CID 110464841
lithium;hydride;N-(4-methylphenyl)sulfonylbenzamide
CID 173095463

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide?
The IUPAC name of N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide (CID 121298499) is N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide.
What is the SMILES notation for N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide?
The canonical SMILES for N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide is NS(=O)(=O)c1ccc(CN(CCSc2ccccc2)Cc2ccc(S(=O)(=O)NC(=O)c3ccc(-c4ccccn4)cc3)cc2)cc1.
What is the InChIKey of N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide?
The InChIKey is KYWIRVBUPDSQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O5S3/c35-45(40,41)31-17-9-26(10-18-31)24-38(22-23-44-30-6-2-1-3-7-30)25-27-11-19-32(20-12-27)46(42,43)37-34(39)29-15-13-28(14-16-29)33-8-4-5-21-36-33/h1-21H,22-25H2,(H,37,39)(H2,35,40,41).
What are the key properties of N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide?
N-[4-[[2-phenylsulfanylethyl-[(4-sulfamoylphenyl)methyl]amino]methyl]phenyl]sulfonyl-4-pyridin-2-ylbenzamide has a molecular weight of 672.85 g/mol, XLogP of 5.31, 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-pyridin-2-ylbenzamide is sourced from PubChem (CID 121298499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).