N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide

C21H35NO4S — CID 16884108

IUPACN,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)CCCOc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C21H35NO4S/c1-5-7-13-22(14-8-6-2)27(23,24)16-10-15-25-19-12-9-11-18-17-21(3,4)26-20(18)19/h9,11-12H,5-8,10,13-17H2,1-4H3
InChIKeyVNJLHCNISMEBRH-UHFFFAOYSA-N
MW397.58 g/mol
LogP4.40
Rot. Bonds12

About N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide

N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide (PubChem CID 16884108) has the molecular formula C21H35NO4S and a molecular weight of 397.58 g/mol. Its IUPAC name is N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide.

Molecular Properties

Compound NameN,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide
PubChem CID16884108
Molecular FormulaC21H35NO4S
Molecular Weight397.58 g/mol
Exact Mass397.23
IUPAC NameN,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide
SMILESCCCCN(CCCC)S(=O)(=O)CCCOc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C21H35NO4S/c1-5-7-13-22(14-8-6-2)27(23,24)16-10-15-25-19-12-9-11-18-17-21(3,4)26-20(18)19/h9,11-12H,5-8,10,13-17H2,1-4H3
InChIKeyVNJLHCNISMEBRH-UHFFFAOYSA-N
XLogP4.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.58
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-7-propoxy-3H-1-benzofuran
CID 54001928
1-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]-3,5-dimethylpiperidine
CID 16884120
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-N',N'-dipropylpentanediamide
CID 56540773
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057
4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-(propylamino)butan-1-ol
CID 64804749
7-(3-azidopropoxy)-2,2-dimethyl-3H-1-benzofuran
CID 61397191
6-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-methylhexan-3-amine
CID 106800682
1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-[di(propan-2-yl)amino]propan-2-ol
CID 101171640
1-(3-chlorophenyl)-4-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propylsulfonyl]piperazine
CID 16884126
carbamic acid;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-(dibutylamino)sulfanyl-N-methylcarbamate
CID 87434791
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]azetidine
CID 141352701
2,2-dimethyl-7-prop-2-enoxy-3H-1-benzofuran
CID 54215280

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide?
The IUPAC name of N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide (CID 16884108) is N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide.
What is the SMILES notation for N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide?
The canonical SMILES for N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide is CCCCN(CCCC)S(=O)(=O)CCCOc1cccc2c1OC(C)(C)C2.
What is the InChIKey of N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide?
The InChIKey is VNJLHCNISMEBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO4S/c1-5-7-13-22(14-8-6-2)27(23,24)16-10-15-25-19-12-9-11-18-17-21(3,4)26-20(18)19/h9,11-12H,5-8,10,13-17H2,1-4H3.
What are the key properties of N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide?
N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide has a molecular weight of 397.58 g/mol, XLogP of 4.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propane-1-sulfonamide is sourced from PubChem (CID 16884108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).