N-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide

C27H36N4O8S3 — CID 11125100

IUPACN-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CCN(CCOc2ccc(NS(C)(=O)=O)cc2)CCOc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C27H36N4O8S3/c1-40(32,33)28-23-6-4-22(5-7-23)16-17-31(18-20-38-26-12-8-24(9-13-26)29-41(2,34)35)19-21-39-27-14-10-25(11-15-27)30-42(3,36)37/h4-15,28-30H,16-21H2,1-3H3
InChIKeyNUFYSEABCDWQIZ-UHFFFAOYSA-N
MW640.81 g/mol
LogP2.80
Rot. Bonds17

About N-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide

N-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide (PubChem CID 11125100) has the molecular formula C27H36N4O8S3 and a molecular weight of 640.81 g/mol. Its IUPAC name is N-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide
PubChem CID11125100
Molecular FormulaC27H36N4O8S3
Molecular Weight640.81 g/mol
Exact Mass640.17
IUPAC NameN-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc(CCN(CCOc2ccc(NS(C)(=O)=O)cc2)CCOc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C27H36N4O8S3/c1-40(32,33)28-23-6-4-22(5-7-23)16-17-31(18-20-38-26-12-8-24(9-13-26)29-41(2,34)35)19-21-39-27-14-10-25(11-15-27)30-42(3,36)37/h4-15,28-30H,16-21H2,1-3H3
InChIKeyNUFYSEABCDWQIZ-UHFFFAOYSA-N
XLogP2.80
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.81
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

Dofetilide
CID 71329
Methanesulfonamide, N-(4-(2-((2-(4-((methylsulfonyl)amino)phenoxy)ethyl)amino)ethyl)phenyl)-
CID 10455225
N-[4-[2-[benzyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide
CID 10006804
N-[2-[4-(methanesulfonamido)phenoxy]ethyl]-N-[2-[4-(methanesulfonamido)phenyl]ethyl]acetamide
CID 10073399
N-[4-[2-[benzyl-[(2-methoxyphenyl)methyl]amino]ethyl]phenyl]methanesulfonamide
CID 10862804
N-[4-[2-[benzyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 10864049
N-[2-[4-(methanesulfonamido)phenoxy]ethyl]-N-[2-[4-(methanesulfonamido)phenyl]ethyl]benzamide
CID 10907557
N-[4-[2-[(4-chlorophenyl)methyl-[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide
CID 10973667
N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-prop-2-enylamino]ethyl]phenyl]methanesulfonamide
CID 10983512
N-[4-[2-[methyl(2-naphthalen-1-yloxyethyl)amino]ethyl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 11113547
N-[4-[2-[2-[4-(methanesulfonamido)phenoxy]ethyl-[(4-methoxyphenyl)methyl]amino]ethyl]phenyl]methanesulfonamide
CID 11734297
N-[4-[2-[2-naphthalen-1-yloxyethyl(prop-2-enyl)amino]ethyl]phenyl]methanesulfonamide
CID 11761673

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide (CID 11125100) is N-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(CCN(CCOc2ccc(NS(C)(=O)=O)cc2)CCOc2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide?
The InChIKey is NUFYSEABCDWQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O8S3/c1-40(32,33)28-23-6-4-22(5-7-23)16-17-31(18-20-38-26-12-8-24(9-13-26)29-41(2,34)35)19-21-39-27-14-10-25(11-15-27)30-42(3,36)37/h4-15,28-30H,16-21H2,1-3H3.
What are the key properties of N-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide?
N-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide has a molecular weight of 640.81 g/mol, XLogP of 2.80, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[bis[2-[4-(methanesulfonamido)phenoxy]ethyl]amino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 11125100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).