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

C31H45ClN2O5S — CID 72734946

IUPACN-[3-[4-[3-[bis(1,1-dideuteriobutyl)amino]-1,1,2,2,3,3-hexadeuteriopropoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
SMILESCl.[2H]C([2H])(CCC)N(C([2H])([2H])CCC)C([2H])([2H])C([2H])([2H])C([2H])([2H])Oc1ccc(C(=O)c2c(CCCC)oc3ccc(NS(C)(=O)=O)cc23)cc1
InChIInChI=1S/C31H44N2O5S.ClH/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;1H/i11D2,19D2,20D2,21D2,22D2;
InChIKeyDWKVCQXJYURSIQ-WSWTWNSZSA-N
MW603.29 g/mol
LogP7.47
Rot. Bonds18

About 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

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 (PubChem CID 72734946) has the molecular formula C31H45ClN2O5S and a molecular weight of 603.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[3-[4-[3-[bis(1,1-dideuteriobutyl)amino]-1,1,2,2,3,3-hexadeuteriopropoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
PubChem CID72734946
Molecular FormulaC31H45ClN2O5S
Molecular Weight603.29 g/mol
Exact Mass602.34
IUPAC NameN-[3-[4-[3-[bis(1,1-dideuteriobutyl)amino]-1,1,2,2,3,3-hexadeuteriopropoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
SMILESCl.[2H]C([2H])(CCC)N(C([2H])([2H])CCC)C([2H])([2H])C([2H])([2H])C([2H])([2H])Oc1ccc(C(=O)c2c(CCCC)oc3ccc(NS(C)(=O)=O)cc23)cc1
InChIInChI=1S/C31H44N2O5S.ClH/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;1H/i11D2,19D2,20D2,21D2,22D2;
InChIKeyDWKVCQXJYURSIQ-WSWTWNSZSA-N
XLogP7.47
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.29
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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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
[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate
CID 71656620
methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 68747130
[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
(4-butoxyphenyl)-(2-butyl-5-methyl-1-benzofuran-3-yl)methanone
CID 71263713
(2-butyl-5-nitro-1-benzofuran-3-yl)-[4-[3,3-dideuterio-3-(dibutylamino)propoxy]phenyl]methanone
CID 72735129
methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate
CID 141302889
N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide
CID 163858981
N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide
CID 141449435
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-[bis(1,1-dideuteriobutyl)amino]-1,1,2,2,3,3-hexadeuteriopropoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide;hydrochloride?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cl.[2H]C([2H])(CCC)N(C([2H])([2H])CCC)C([2H])([2H])C([2H])([2H])C([2H])([2H])Oc1ccc(C(=O)c2c(CCCC)oc3ccc(NS(C)(=O)=O)cc23)cc1.
What is the InChIKey of 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?
The InChIKey is DWKVCQXJYURSIQ-WSWTWNSZSA-N. The full InChI is InChI=1S/C31H44N2O5S.ClH/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;1H/i11D2,19D2,20D2,21D2,22D2;.
What are the key properties of 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?
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 has a molecular weight of 603.29 g/mol, XLogP of 7.47, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 72734946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).