N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide

C21H30N2O6S2 — CID 59350880

IUPACN-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCO)CCCN(CCO)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H30N2O6S2/c1-18-4-8-20(9-5-18)30(26,27)22(14-16-24)12-3-13-23(15-17-25)31(28,29)21-10-6-19(2)7-11-21/h4-11,24-25H,3,12-17H2,1-2H3
InChIKeyITSJAKNTWNJAAM-UHFFFAOYSA-N
MW470.61 g/mol
LogP1.36
Rot. Bonds12

About N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide

N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide (PubChem CID 59350880) has the molecular formula C21H30N2O6S2 and a molecular weight of 470.61 g/mol. Its IUPAC name is N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
PubChem CID59350880
Molecular FormulaC21H30N2O6S2
Molecular Weight470.61 g/mol
Exact Mass470.15
IUPAC NameN-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(CCO)CCCN(CCO)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H30N2O6S2/c1-18-4-8-20(9-5-18)30(26,27)22(14-16-24)12-3-13-23(15-17-25)31(28,29)21-10-6-19(2)7-11-21/h4-11,24-25H,3,12-17H2,1-2H3
InChIKeyITSJAKNTWNJAAM-UHFFFAOYSA-N
XLogP1.36
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.61
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
N-ethyl-N-[2-[2-[2-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethoxy]ethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 100986628
N,N-bis(3-chloropropyl)-4-methylbenzenesulfonamide
CID 11012755
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
2-[3-[carboxymethyl-(4-methylphenyl)sulfonylamino]propyl-(4-methylphenyl)sulfonylamino]acetic acid
CID 71676651
N,N-bis(7-bromoheptyl)-4-methylbenzenesulfonamide
CID 10673655
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-[2-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 11813935
N,4-dimethyl-N-[2-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl-(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 11767132
N-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide
CID 135262751
N-(3-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 11287998
N-butyl-N-(2-chloroethyl)-4-methylbenzenesulfonamide
CID 63396720
N-(3-aminopropyl)-4-methyl-N-propylbenzenesulfonamide
CID 43136951

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide (CID 59350880) is N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCO)CCCN(CCO)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide?
The InChIKey is ITSJAKNTWNJAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6S2/c1-18-4-8-20(9-5-18)30(26,27)22(14-16-24)12-3-13-23(15-17-25)31(28,29)21-10-6-19(2)7-11-21/h4-11,24-25H,3,12-17H2,1-2H3.
What are the key properties of N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide?
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide has a molecular weight of 470.61 g/mol, XLogP of 1.36, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 59350880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).