disodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide

C25H29N3Na2O6S3 — CID 6100341

IUPACdisodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide
SMILESCc1ccc(S(=O)(=O)[N-]CCN(CC[N-]S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C25H29N3O6S3.2Na/c1-20-4-10-23(11-5-20)35(29,30)26-16-18-28(37(33,34)25-14-8-22(3)9-15-25)19-17-27-36(31,32)24-12-6-21(2)7-13-24;;/h4-15H,16-19H2,1-3H3;;/q-2;2*+1
InChIKeyHWXFIPYUNYRUJA-UHFFFAOYSA-N
MW609.70 g/mol
LogP-1.86
Rot. Bonds12

About disodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide

disodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide (PubChem CID 6100341) has the molecular formula C25H29N3Na2O6S3 and a molecular weight of 609.70 g/mol. Its IUPAC name is disodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide.

Molecular Properties

Compound Namedisodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide
PubChem CID6100341
Molecular FormulaC25H29N3Na2O6S3
Molecular Weight609.70 g/mol
Exact Mass609.10
IUPAC Namedisodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide
SMILESCc1ccc(S(=O)(=O)[N-]CCN(CC[N-]S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.[Na+].[Na+]
InChIInChI=1S/C25H29N3O6S3.2Na/c1-20-4-10-23(11-5-20)35(29,30)26-16-18-28(37(33,34)25-14-8-22(3)9-15-25)19-17-27-36(31,32)24-12-6-21(2)7-13-24;;/h4-15H,16-19H2,1-3H3;;/q-2;2*+1
InChIKeyHWXFIPYUNYRUJA-UHFFFAOYSA-N
XLogP-1.86
TPSA133.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.70
LogP ≤ 5-1.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of disodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide?
The IUPAC name of disodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide (CID 6100341) is disodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide.
What is the SMILES notation for disodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide?
The canonical SMILES for disodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide is Cc1ccc(S(=O)(=O)[N-]CCN(CC[N-]S(=O)(=O)c2ccc(C)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide?
The InChIKey is HWXFIPYUNYRUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6S3.2Na/c1-20-4-10-23(11-5-20)35(29,30)26-16-18-28(37(33,34)25-14-8-22(3)9-15-25)19-17-27-36(31,32)24-12-6-21(2)7-13-24;;/h4-15H,16-19H2,1-3H3;;/q-2;2*+1.
What are the key properties of disodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide?
disodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide has a molecular weight of 609.70 g/mol, XLogP of -1.86, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[2-(4-methylphenyl)sulfonylazanidylethyl]amino]ethyl]azanide is sourced from PubChem (CID 6100341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).