N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride

C30H45ClN2O5S — CID 141320691

IUPACN-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
SMILESCCCCc1oc2ccc(NS(C)(=O)=O)cc2c1Oc1ccc(OCCCN(CCCC)CCCC)cc1.Cl
InChIInChI=1S/C30H44N2O5S.ClH/c1-5-8-12-29-30(27-23-24(31-38(4,33)34)13-18-28(27)37-29)36-26-16-14-25(15-17-26)35-22-11-21-32(19-9-6-2)20-10-7-3;/h13-18,23,31H,5-12,19-22H2,1-4H3;1H
InChIKeyMSZXMNKCMLTXCL-UHFFFAOYSA-N
MW581.22 g/mol
LogP8.03
Rot. Bonds18

About N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride

N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride (PubChem CID 141320691) has the molecular formula C30H45ClN2O5S and a molecular weight of 581.22 g/mol. Its IUPAC name is N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
PubChem CID141320691
Molecular FormulaC30H45ClN2O5S
Molecular Weight581.22 g/mol
Exact Mass580.27
IUPAC NameN-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
SMILESCCCCc1oc2ccc(NS(C)(=O)=O)cc2c1Oc1ccc(OCCCN(CCCC)CCCC)cc1.Cl
InChIInChI=1S/C30H44N2O5S.ClH/c1-5-8-12-29-30(27-23-24(31-38(4,33)34)13-18-28(27)37-29)36-26-16-14-25(15-17-26)35-22-11-21-32(19-9-6-2)20-10-7-3;/h13-18,23,31H,5-12,19-22H2,1-4H3;1H
InChIKeyMSZXMNKCMLTXCL-UHFFFAOYSA-N
XLogP8.03
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.22
LogP ≤ 58.03
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
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]benzoyl]-1-benzothiophen-5-yl]methanesulfonamide
CID 19754264
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
methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 68747130
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
[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
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-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride?
The IUPAC name of N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride (CID 141320691) is N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride.
What is the SMILES notation for N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride?
The canonical SMILES for N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride is CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1Oc1ccc(OCCCN(CCCC)CCCC)cc1.Cl.
What is the InChIKey of N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride?
The InChIKey is MSZXMNKCMLTXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N2O5S.ClH/c1-5-8-12-29-30(27-23-24(31-38(4,33)34)13-18-28(27)37-29)36-26-16-14-25(15-17-26)35-22-11-21-32(19-9-6-2)20-10-7-3;/h13-18,23,31H,5-12,19-22H2,1-4H3;1H.
What are the key properties of N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride?
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride has a molecular weight of 581.22 g/mol, XLogP of 8.03, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 141320691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).