N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]-4-(methanesulfonamido)benzamide

C20H27N3O6S — CID 14739876

IUPACN-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]-4-(methanesulfonamido)benzamide
SMILESCOc1ccc(OCC(O)CNCCNC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H27N3O6S/c1-28-18-7-9-19(10-8-18)29-14-17(24)13-21-11-12-22-20(25)15-3-5-16(6-4-15)23-30(2,26)27/h3-10,17,21,23-24H,11-14H2,1-2H3,(H,22,25)
InChIKeyNOOBICYPDSBSHQ-UHFFFAOYSA-N
MW437.52 g/mol
LogP0.83
Rot. Bonds12

About N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]-4-(methanesulfonamido)benzamide

N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]-4-(methanesulfonamido)benzamide (PubChem CID 14739876) has the molecular formula C20H27N3O6S and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]-4-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]-4-(methanesulfonamido)benzamide
PubChem CID14739876
Molecular FormulaC20H27N3O6S
Molecular Weight437.52 g/mol
Exact Mass437.16
IUPAC NameN-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]-4-(methanesulfonamido)benzamide
SMILESCOc1ccc(OCC(O)CNCCNC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1
InChIInChI=1S/C20H27N3O6S/c1-28-18-7-9-19(10-8-18)29-14-17(24)13-21-11-12-22-20(25)15-3-5-16(6-4-15)23-30(2,26)27/h3-10,17,21,23-24H,11-14H2,1-2H3,(H,22,25)
InChIKeyNOOBICYPDSBSHQ-UHFFFAOYSA-N
XLogP0.83
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 50.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]-4-(methanesulfonamido)benzamide?
The IUPAC name of N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]-4-(methanesulfonamido)benzamide (CID 14739876) is N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]-4-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]-4-(methanesulfonamido)benzamide?
The canonical SMILES for N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]-4-(methanesulfonamido)benzamide is COc1ccc(OCC(O)CNCCNC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]-4-(methanesulfonamido)benzamide?
The InChIKey is NOOBICYPDSBSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O6S/c1-28-18-7-9-19(10-8-18)29-14-17(24)13-21-11-12-22-20(25)15-3-5-16(6-4-15)23-30(2,26)27/h3-10,17,21,23-24H,11-14H2,1-2H3,(H,22,25).
What are the key properties of N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]-4-(methanesulfonamido)benzamide?
N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]-4-(methanesulfonamido)benzamide has a molecular weight of 437.52 g/mol, XLogP of 0.83, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]ethyl]-4-(methanesulfonamido)benzamide is sourced from PubChem (CID 14739876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).