N-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide

C24H37N3O7S2 — CID 54048901

IUPACN-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(OCCC(C)(C)NCC(O)COc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H37N3O7S2/c1-5-16-36(31,32)27-20-8-10-22(11-9-20)33-15-14-24(2,3)25-17-21(28)18-34-23-12-6-19(7-13-23)26-35(4,29)30/h6-13,21,25-28H,5,14-18H2,1-4H3
InChIKeyLRMNEQBODMCQOW-UHFFFAOYSA-N
MW543.71 g/mol
LogP2.79
Rot. Bonds16

About N-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide

N-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide (PubChem CID 54048901) has the molecular formula C24H37N3O7S2 and a molecular weight of 543.71 g/mol. Its IUPAC name is N-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide
PubChem CID54048901
Molecular FormulaC24H37N3O7S2
Molecular Weight543.71 g/mol
Exact Mass543.21
IUPAC NameN-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ccc(OCCC(C)(C)NCC(O)COc2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H37N3O7S2/c1-5-16-36(31,32)27-20-8-10-22(11-9-20)33-15-14-24(2,3)25-17-21(28)18-34-23-12-6-19(7-13-23)26-35(4,29)30/h6-13,21,25-28H,5,14-18H2,1-4H3
InChIKeyLRMNEQBODMCQOW-UHFFFAOYSA-N
XLogP2.79
TPSA143.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze N-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide with MolForge

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Related Compounds

4-[2-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]ethoxy]benzamide
CID 110169427
1-(4-fluorophenoxy)-3-(2-methylpentan-2-ylamino)propan-2-ol
CID 115609743
N-[4-[(2R)-3-[2-(3,4-difluoroanilino)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 67250300
N-[4-[(2S)-2-hydroxy-3-[2-(4-hydroxyphenyl)ethylamino]propoxy]phenyl]methanesulfonamide
CID 25107693
N-[4-[(2S)-3-[2-(3,5-dihydroxyphenyl)ethylamino]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 25107956
2-hydroxy-N-(4-propoxyphenyl)ethanesulfonamide
CID 79578942
(2R)-1-(2,4-dimethylpentan-2-ylamino)-3-(4-methylsulfonylphenoxy)propan-2-ol
CID 164906444
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]ethyl nitrate
CID 12848700
N-[4-[[[2-hydroxy-3-[4-(2-methoxyethyl)phenoxy]propyl]amino]methyl]phenyl]methanesulfonamide;hydrochloride
CID 67689935
(2S)-1-(tert-butylamino)-3-(4-iodophenoxy)propan-2-ol
CID 101075385
1-(2-methylpentan-2-ylamino)-3-(3-methylphenoxy)propan-2-ol
CID 115609672
N-(4-propoxyphenyl)ethanesulfonamide
CID 50895245

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide (CID 54048901) is N-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ccc(OCCC(C)(C)NCC(O)COc2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide?
The InChIKey is LRMNEQBODMCQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N3O7S2/c1-5-16-36(31,32)27-20-8-10-22(11-9-20)33-15-14-24(2,3)25-17-21(28)18-34-23-12-6-19(7-13-23)26-35(4,29)30/h6-13,21,25-28H,5,14-18H2,1-4H3.
What are the key properties of N-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide?
N-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide has a molecular weight of 543.71 g/mol, XLogP of 2.79, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[[2-hydroxy-3-[4-(methanesulfonamido)phenoxy]propyl]amino]-3-methylbutoxy]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 54048901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).