N-[(1R)-1-(3-butoxyphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide

C18H21N3O4S — CID 39818989

IUPACN-[(1R)-1-(3-butoxyphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCCCCOc1cccc([C@@H](C)NS(=O)(=O)c2cccc3nonc23)c1
InChIInChI=1S/C18H21N3O4S/c1-3-4-11-24-15-8-5-7-14(12-15)13(2)21-26(22,23)17-10-6-9-16-18(17)20-25-19-16/h5-10,12-13,21H,3-4,11H2,1-2H3/t13-/m1/s1
InChIKeyUYMHEBNRYZXDOB-CYBMUJFWSA-N
MW375.45 g/mol
LogP3.44
Rot. Bonds8

About N-[(1R)-1-(3-butoxyphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide

N-[(1R)-1-(3-butoxyphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide (PubChem CID 39818989) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is N-[(1R)-1-(3-butoxyphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-(3-butoxyphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
PubChem CID39818989
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC NameN-[(1R)-1-(3-butoxyphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
SMILESCCCCOc1cccc([C@@H](C)NS(=O)(=O)c2cccc3nonc23)c1
InChIInChI=1S/C18H21N3O4S/c1-3-4-11-24-15-8-5-7-14(12-15)13(2)21-26(22,23)17-10-6-9-16-18(17)20-25-19-16/h5-10,12-13,21H,3-4,11H2,1-2H3/t13-/m1/s1
InChIKeyUYMHEBNRYZXDOB-CYBMUJFWSA-N
XLogP3.44
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 53.44
H-Bond Donors ≤ 51
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-[(1R)-1-(3-butoxyphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The IUPAC name of N-[(1R)-1-(3-butoxyphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide (CID 39818989) is N-[(1R)-1-(3-butoxyphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide.
What is the SMILES notation for N-[(1R)-1-(3-butoxyphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The canonical SMILES for N-[(1R)-1-(3-butoxyphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide is CCCCOc1cccc([C@@H](C)NS(=O)(=O)c2cccc3nonc23)c1.
What is the InChIKey of N-[(1R)-1-(3-butoxyphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide?
The InChIKey is UYMHEBNRYZXDOB-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-3-4-11-24-15-8-5-7-14(12-15)13(2)21-26(22,23)17-10-6-9-16-18(17)20-25-19-16/h5-10,12-13,21H,3-4,11H2,1-2H3/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(3-butoxyphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide?
N-[(1R)-1-(3-butoxyphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide has a molecular weight of 375.45 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3-butoxyphenyl)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide is sourced from PubChem (CID 39818989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).