N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide

C31H44N2O5S — CID 131674223

IUPACN-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])Cc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIInChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3/i1D3,5D2,8D2
InChIKeyZQTNQVWKHCQYLQ-GYRDXKCDSA-N
MW563.81 g/mol
LogP7.05
Rot. Bonds19

About N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide

N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide (PubChem CID 131674223) has the molecular formula C31H44N2O5S and a molecular weight of 563.81 g/mol. Its IUPAC name is N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide
PubChem CID131674223
Molecular FormulaC31H44N2O5S
Molecular Weight563.81 g/mol
Exact Mass563.34
IUPAC NameN-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])Cc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIInChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3/i1D3,5D2,8D2
InChIKeyZQTNQVWKHCQYLQ-GYRDXKCDSA-N
XLogP7.05
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.81
LogP ≤ 57.05
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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Related Compounds

N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate
CID 56941412
[2-butyl-5-(propan-2-ylsulfamoylamino)-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 164609678
N-[3-[4-[3-[bis(1,1-dideuteriobutyl)amino]-1,1,2,2,3,3-hexadeuteriopropoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
CID 72734946
N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid
CID 19754398
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
CID 141320691
2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
CID 10207559
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzothiophen-5-yl]methanesulfonamide
CID 19754264
[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate
CID 71656620
1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea
CID 164623650
[2-butyl-5-[(E)-methoxyiminomethyl]-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid
CID 172984668
N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide
CID 163858981
N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide
CID 22004703

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide?
The IUPAC name of N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide (CID 131674223) is N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])Cc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.
What is the InChIKey of N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide?
The InChIKey is ZQTNQVWKHCQYLQ-GYRDXKCDSA-N. The full InChI is InChI=1S/C31H44N2O5S/c1-5-8-12-29-30(27-23-25(32-39(4,35)36)15-18-28(27)38-29)31(34)24-13-16-26(17-14-24)37-22-11-21-33(19-9-6-2)20-10-7-3/h13-18,23,32H,5-12,19-22H2,1-4H3/i1D3,5D2,8D2.
What are the key properties of N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide?
N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide has a molecular weight of 563.81 g/mol, XLogP of 7.05, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide is sourced from PubChem (CID 131674223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).