N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate

C31H45N2O9S2- — CID 56941412

IUPACN-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate
SMILESCCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.O=S(=O)([O-])O
InChIInChI=1S/C31H44N2O5S.H2O4S/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;1-5(2,3)4/h13-18,23,32H,5-12,19-22H2,1-4H3;(H2,1,2,3,4)/p-1
InChIKeyJWACIPPQNFWQQU-UHFFFAOYSA-M
MW653.84 g/mol
LogP6.05
Rot. Bonds18

About N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate

N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate (PubChem CID 56941412) has the molecular formula C31H45N2O9S2- and a molecular weight of 653.84 g/mol. Its IUPAC name is N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate.

Molecular Properties

Compound NameN-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate
PubChem CID56941412
Molecular FormulaC31H45N2O9S2-
Molecular Weight653.84 g/mol
Exact Mass653.26
IUPAC NameN-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate
SMILESCCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.O=S(=O)([O-])O
InChIInChI=1S/C31H44N2O5S.H2O4S/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;1-5(2,3)4/h13-18,23,32H,5-12,19-22H2,1-4H3;(H2,1,2,3,4)/p-1
InChIKeyJWACIPPQNFWQQU-UHFFFAOYSA-M
XLogP6.05
TPSA166.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.84
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide
CID 131674223
[2-butyl-5-(propan-2-ylsulfamoylamino)-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 164609678
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
CID 141320691
N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid
CID 19754398
2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
CID 10207559
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
[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate
CID 71656620
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzothiophen-5-yl]methanesulfonamide
CID 19754264
1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea
CID 164623650
N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide
CID 163858981
methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 68747130
(4-butoxyphenyl)-(2-butyl-5-methyl-1-benzofuran-3-yl)methanone
CID 71263713

Frequently Asked Questions

What is the IUPAC name of N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate?
The IUPAC name of N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate (CID 56941412) is N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate.
What is the SMILES notation for N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate?
The canonical SMILES for N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate is CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.O=S(=O)([O-])O.
What is the InChIKey of N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate?
The InChIKey is JWACIPPQNFWQQU-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H44N2O5S.H2O4S/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;1-5(2,3)4/h13-18,23,32H,5-12,19-22H2,1-4H3;(H2,1,2,3,4)/p-1.
What are the key properties of N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate?
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate has a molecular weight of 653.84 g/mol, XLogP of 6.05, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate is sourced from PubChem (CID 56941412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).