N-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]-4-(methanesulfonamido)benzamide

C23H27N3O5S — CID 14739875

IUPACN-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]-4-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)NCCNCC(O)COc2cccc3ccccc23)cc1
InChIInChI=1S/C23H27N3O5S/c1-32(29,30)26-19-11-9-18(10-12-19)23(28)25-14-13-24-15-20(27)16-31-22-8-4-6-17-5-2-3-7-21(17)22/h2-12,20,24,26-27H,13-16H2,1H3,(H,25,28)
InChIKeyWGTVKHAVRPKNHC-UHFFFAOYSA-N
MW457.55 g/mol
LogP1.97
Rot. Bonds11

About N-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]-4-(methanesulfonamido)benzamide

N-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]-4-(methanesulfonamido)benzamide (PubChem CID 14739875) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]-4-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]-4-(methanesulfonamido)benzamide
PubChem CID14739875
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC NameN-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]-4-(methanesulfonamido)benzamide
SMILESCS(=O)(=O)Nc1ccc(C(=O)NCCNCC(O)COc2cccc3ccccc23)cc1
InChIInChI=1S/C23H27N3O5S/c1-32(29,30)26-19-11-9-18(10-12-19)23(28)25-14-13-24-15-20(27)16-31-22-8-4-6-17-5-2-3-7-21(17)22/h2-12,20,24,26-27H,13-16H2,1H3,(H,25,28)
InChIKeyWGTVKHAVRPKNHC-UHFFFAOYSA-N
XLogP1.97
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 51.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-naphthalen-1-yloxypropyl)amino]ethyl]-4-(methanesulfonamido)benzamide?
The IUPAC name of N-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]-4-(methanesulfonamido)benzamide (CID 14739875) is N-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]-4-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]-4-(methanesulfonamido)benzamide?
The canonical SMILES for N-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]-4-(methanesulfonamido)benzamide is CS(=O)(=O)Nc1ccc(C(=O)NCCNCC(O)COc2cccc3ccccc23)cc1.
What is the InChIKey of N-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]-4-(methanesulfonamido)benzamide?
The InChIKey is WGTVKHAVRPKNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-32(29,30)26-19-11-9-18(10-12-19)23(28)25-14-13-24-15-20(27)16-31-22-8-4-6-17-5-2-3-7-21(17)22/h2-12,20,24,26-27H,13-16H2,1H3,(H,25,28).
What are the key properties of N-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]-4-(methanesulfonamido)benzamide?
N-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]-4-(methanesulfonamido)benzamide has a molecular weight of 457.55 g/mol, XLogP of 1.97, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]ethyl]-4-(methanesulfonamido)benzamide is sourced from PubChem (CID 14739875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).