sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate

C34H29ClN3NaO4S — CID 139608917

IUPACsodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
SMILESO=C([O-])c1ccc(CN(Cc2cccnc2)CC(NS(=O)(=O)c2ccc(Cl)cc2)c2ccc(-c3ccccc3)cc2)cc1.[Na+]
InChIInChI=1S/C34H30ClN3O4S.Na/c35-31-16-18-32(19-17-31)43(41,42)37-33(29-14-12-28(13-15-29)27-6-2-1-3-7-27)24-38(23-26-5-4-20-36-21-26)22-25-8-10-30(11-9-25)34(39)40;/h1-21,33,37H,22-24H2,(H,39,40);/q;+1/p-1
InChIKeyMHSJSXTTWBTRLH-UHFFFAOYSA-M
MW634.13 g/mol
LogP2.49
Rot. Bonds12

About sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate

sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate (PubChem CID 139608917) has the molecular formula C34H29ClN3NaO4S and a molecular weight of 634.13 g/mol. Its IUPAC name is sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate.

Molecular Properties

Compound Namesodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
PubChem CID139608917
Molecular FormulaC34H29ClN3NaO4S
Molecular Weight634.13 g/mol
Exact Mass633.15
IUPAC Namesodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate
SMILESO=C([O-])c1ccc(CN(Cc2cccnc2)CC(NS(=O)(=O)c2ccc(Cl)cc2)c2ccc(-c3ccccc3)cc2)cc1.[Na+]
InChIInChI=1S/C34H30ClN3O4S.Na/c35-31-16-18-32(19-17-31)43(41,42)37-33(29-14-12-28(13-15-29)27-6-2-1-3-7-27)24-38(23-26-5-4-20-36-21-26)22-25-8-10-30(11-9-25)34(39)40;/h1-21,33,37H,22-24H2,(H,39,40);/q;+1/p-1
InChIKeyMHSJSXTTWBTRLH-UHFFFAOYSA-M
XLogP2.49
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.13
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-[(4-chlorophenyl)sulfonylamino]propyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 139608893
4-[[[(2S,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylpentyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid;hydrochloride
CID 139608945
4-[[[2-[(4-chlorophenyl)sulfonylamino]phenyl]methyl-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 139608942
N-[2-amino-1-(4-phenylphenyl)ethyl]-4-chlorobenzenesulfonamide
CID 139608957
4-[[[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutyl]-(pyridin-3-ylmethyl)amino]methyl]benzoic acid
CID 139608988
3-(4-chlorophenyl)sulfonyl-1-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)urea
CID 17132732
methyl 4-[2-[(4-chlorophenyl)sulfonylamino]-2-pyridin-3-ylethyl]benzoate
CID 15232186
sodium 2-[2-[[2-[(4-chlorophenyl)sulfonylamino]ethyl-(pyridin-3-ylmethyl)amino]methyl]phenoxy]acetate
CID 139608897
4-[4-[1-[(4-chlorophenyl)sulfonylamino]-6-phenylhexyl]phenyl]butanoic acid
CID 23353783
N-[(4-phenylphenyl)methyl]-N-(pyridin-3-ylmethyl)pyridine-3-carboxamide
CID 42796236
4-[4-[[(4-phenoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]phenyl]benzoic acid
CID 139943896
N-[1-(4-chlorophenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 102575603

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate?
The IUPAC name of sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate (CID 139608917) is sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate.
What is the SMILES notation for sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate?
The canonical SMILES for sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate is O=C([O-])c1ccc(CN(Cc2cccnc2)CC(NS(=O)(=O)c2ccc(Cl)cc2)c2ccc(-c3ccccc3)cc2)cc1.[Na+].
What is the InChIKey of sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate?
The InChIKey is MHSJSXTTWBTRLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C34H30ClN3O4S.Na/c35-31-16-18-32(19-17-31)43(41,42)37-33(29-14-12-28(13-15-29)27-6-2-1-3-7-27)24-38(23-26-5-4-20-36-21-26)22-25-8-10-30(11-9-25)34(39)40;/h1-21,33,37H,22-24H2,(H,39,40);/q;+1/p-1.
What are the key properties of sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate?
sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate has a molecular weight of 634.13 g/mol, XLogP of 2.49, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[[2-[(4-chlorophenyl)sulfonylamino]-2-(4-phenylphenyl)ethyl]-(pyridin-3-ylmethyl)amino]methyl]benzoate is sourced from PubChem (CID 139608917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).