N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide

C29H38N2O7S2 — CID 141449435

IUPACN-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide
SMILESCCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN2CCCCC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C29H38N2O7S2/c1-4-5-10-26-28(23-20-22(30-40(3,35)36)12-14-24(23)38-26)29(32)21-11-13-25(27(19-21)39(2,33)34)37-18-9-17-31-15-7-6-8-16-31/h11-14,19-20,30H,4-10,15-18H2,1-3H3
InChIKeyWRYHSLHRLWADSE-UHFFFAOYSA-N
MW590.76 g/mol
LogP5.04
Rot. Bonds13

About N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide

N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide (PubChem CID 141449435) has the molecular formula C29H38N2O7S2 and a molecular weight of 590.76 g/mol. Its IUPAC name is N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide
PubChem CID141449435
Molecular FormulaC29H38N2O7S2
Molecular Weight590.76 g/mol
Exact Mass590.21
IUPAC NameN-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide
SMILESCCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN2CCCCC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C29H38N2O7S2/c1-4-5-10-26-28(23-20-22(30-40(3,35)36)12-14-24(23)38-26)29(32)21-11-13-25(27(19-21)39(2,33)34)37-18-9-17-31-15-7-6-8-16-31/h11-14,19-20,30H,4-10,15-18H2,1-3H3
InChIKeyWRYHSLHRLWADSE-UHFFFAOYSA-N
XLogP5.04
TPSA122.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.76
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-butyl-6-fluoro-3-[4-(3-piperidin-1-ylpropoxy)-3-(trifluoromethyl)benzoyl]-1-benzofuran-5-yl]methanesulfonamide
CID 141423321
methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 68747130
[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate
CID 71656620
(2-butyl-1-benzofuran-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone
CID 141302893
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
(2-butyl-5-nitro-1-benzofuran-3-yl)-[3,5-difluoro-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 141423333
2-butyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzofuran-3-carboxamide
CID 166366369
(4-butoxyphenyl)-(2-butyl-5-methyl-1-benzofuran-3-yl)methanone
CID 71263713
1-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]-3-cyclohexylurea
CID 164623650
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
CID 141320691
methyl 2-butyl-3-[4-(3-chloropropoxy)benzoyl]-1-benzofuran-5-carboxylate
CID 141302889
1-[3-[4-butyl-2-(3-piperidin-1-ylpropoxy)phenoxy]propyl]piperidine
CID 131729850

Frequently Asked Questions

What is the IUPAC name of N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
The IUPAC name of N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide (CID 141449435) is N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide.
What is the SMILES notation for N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
The canonical SMILES for N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide is CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN2CCCCC2)c(S(C)(=O)=O)c1.
What is the InChIKey of N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
The InChIKey is WRYHSLHRLWADSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O7S2/c1-4-5-10-26-28(23-20-22(30-40(3,35)36)12-14-24(23)38-26)29(32)21-11-13-25(27(19-21)39(2,33)34)37-18-9-17-31-15-7-6-8-16-31/h11-14,19-20,30H,4-10,15-18H2,1-3H3.
What are the key properties of N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide has a molecular weight of 590.76 g/mol, XLogP of 5.04, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butyl-3-[3-methylsulfonyl-4-(3-piperidin-1-ylpropoxy)benzoyl]-1-benzofuran-5-yl]methanesulfonamide is sourced from PubChem (CID 141449435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).