N-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide

C32H31NO4S2 — CID 123201233

IUPACN-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide
SMILESCCCc1ccc(OCCCc2c(C(=O)NS(=O)(=O)Cc3ccccc3)sc3ccccc23)c2ccccc12
InChIInChI=1S/C32H31NO4S2/c1-2-11-24-19-20-29(26-15-7-6-14-25(24)26)37-21-10-17-28-27-16-8-9-18-30(27)38-31(28)32(34)33-39(35,36)22-23-12-4-3-5-13-23/h3-9,12-16,18-20H,2,10-11,17,21-22H2,1H3,(H,33,34)
InChIKeyGJCDNWMXPZVYTG-UHFFFAOYSA-N
MW557.74 g/mol
LogP7.28
Rot. Bonds11

About N-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide

N-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide (PubChem CID 123201233) has the molecular formula C32H31NO4S2 and a molecular weight of 557.74 g/mol. Its IUPAC name is N-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide
PubChem CID123201233
Molecular FormulaC32H31NO4S2
Molecular Weight557.74 g/mol
Exact Mass557.17
IUPAC NameN-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide
SMILESCCCc1ccc(OCCCc2c(C(=O)NS(=O)(=O)Cc3ccccc3)sc3ccccc23)c2ccccc12
InChIInChI=1S/C32H31NO4S2/c1-2-11-24-19-20-29(26-15-7-6-14-25(24)26)37-21-10-17-28-27-16-8-9-18-30(27)38-31(28)32(34)33-39(35,36)22-23-12-4-3-5-13-23/h3-9,12-16,18-20H,2,10-11,17,21-22H2,1H3,(H,33,34)
InChIKeyGJCDNWMXPZVYTG-UHFFFAOYSA-N
XLogP7.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876
3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-N-methylsulfonyl-1-benzothiophene-2-carboxamide;N-cyclopropylsulfonyl-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxamide;3-(2-naphthalen-1-ylethyl)-1-benzothiophene-2-carboxylic acid;3-(3-naphthalen-1-ylpropyl)-1-benzothiophene-2-carboxylic acid
CID 157496077
3-butyl-1-benzothiophene-2-carbonyl chloride
CID 82364907
N-cyclohexyl-3-propyl-1-benzothiophene-2-carboxamide
CID 110497075
N-[4-(acetylsulfamoyl)phenyl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110500842
N-[[3-[3-(4-butylnaphthalen-1-yl)oxypropyl]-4-chloro-1H-indol-2-yl]-hydroxymethyl]methanesulfonamide
CID 123345775
N-[4-[(4-chlorophenyl)methoxy]phenyl]-3-propyl-1-benzothiophene-2-carboxamide
CID 110500920
N-(2,3-dimethylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110500805
6-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzothiophene-2-carboxylic acid
CID 71545994
3-(butylsulfonylmethyl)-1-benzothiophene-2-carboxylic acid
CID 43615621
N-(4-tert-butylphenyl)-3-propyl-1-benzothiophene-2-carboxamide
CID 110500865
methyl 5-methyl-2-[(3-propyl-1-benzothiophene-2-carbonyl)amino]thiophene-3-carboxylate
CID 110503326

Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide (CID 123201233) is N-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide is CCCc1ccc(OCCCc2c(C(=O)NS(=O)(=O)Cc3ccccc3)sc3ccccc23)c2ccccc12.
What is the InChIKey of N-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GJCDNWMXPZVYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO4S2/c1-2-11-24-19-20-29(26-15-7-6-14-25(24)26)37-21-10-17-28-27-16-8-9-18-30(27)38-31(28)32(34)33-39(35,36)22-23-12-4-3-5-13-23/h3-9,12-16,18-20H,2,10-11,17,21-22H2,1H3,(H,33,34).
What are the key properties of N-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide?
N-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide has a molecular weight of 557.74 g/mol, XLogP of 7.28, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-3-[3-(4-propylnaphthalen-1-yl)oxypropyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 123201233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).