3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate

C26H40N2O10S4 — CID 23242814

IUPAC3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate
SMILESCc1ccc(S(=O)(=O)N(CCCCN(CCCOS(C)(=O)=O)S(=O)(=O)c2ccc(C)cc2)CCCOS(C)(=O)=O)cc1
InChIInChI=1S/C26H40N2O10S4/c1-23-9-13-25(14-10-23)41(33,34)27(19-7-21-37-39(3,29)30)17-5-6-18-28(20-8-22-38-40(4,31)32)42(35,36)26-15-11-24(2)12-16-26/h9-16H,5-8,17-22H2,1-4H3
InChIKeyBBDYRYXHZOURNL-UHFFFAOYSA-N
MW668.88 g/mol
LogP2.50
Rot. Bonds19

About 3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate

3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate (PubChem CID 23242814) has the molecular formula C26H40N2O10S4 and a molecular weight of 668.88 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate
PubChem CID23242814
Molecular FormulaC26H40N2O10S4
Molecular Weight668.88 g/mol
Exact Mass668.16
IUPAC Name3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate
SMILESCc1ccc(S(=O)(=O)N(CCCCN(CCCOS(C)(=O)=O)S(=O)(=O)c2ccc(C)cc2)CCCOS(C)(=O)=O)cc1
InChIInChI=1S/C26H40N2O10S4/c1-23-9-13-25(14-10-23)41(33,34)27(19-7-21-37-39(3,29)30)17-5-6-18-28(20-8-22-38-40(4,31)32)42(35,36)26-15-11-24(2)12-16-26/h9-16H,5-8,17-22H2,1-4H3
InChIKeyBBDYRYXHZOURNL-UHFFFAOYSA-N
XLogP2.50
TPSA161.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.88
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(1,3-dioxoisoindol-2-yl)butyl-(4-methylphenyl)sulfonylamino]propyl methanesulfonate
CID 19860702
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221
N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
CID 10673655
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
6-[2-carboxyethyl-(4-methylphenyl)sulfonylamino]hexanoic acid
CID 86217743
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
N-(3-aminopropyl)-4-methyl-N-propylbenzenesulfonamide
CID 43136951
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
sodium 2-[(4-methylphenyl)sulfonyl-propylamino]ethyl sulfate
CID 59872860

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate?
The IUPAC name of 3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate (CID 23242814) is 3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate?
The canonical SMILES for 3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate is Cc1ccc(S(=O)(=O)N(CCCCN(CCCOS(C)(=O)=O)S(=O)(=O)c2ccc(C)cc2)CCCOS(C)(=O)=O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate?
The InChIKey is BBDYRYXHZOURNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O10S4/c1-23-9-13-25(14-10-23)41(33,34)27(19-7-21-37-39(3,29)30)17-5-6-18-28(20-8-22-38-40(4,31)32)42(35,36)26-15-11-24(2)12-16-26/h9-16H,5-8,17-22H2,1-4H3.
What are the key properties of 3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate?
3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate has a molecular weight of 668.88 g/mol, XLogP of 2.50, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonyl-[4-[(4-methylphenyl)sulfonyl-(3-methylsulfonyloxypropyl)amino]butyl]amino]propyl methanesulfonate is sourced from PubChem (CID 23242814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).