3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide

C22H24N2O4S2 — CID 110251093

IUPAC3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
SMILESCOc1cccc(S(=O)(=O)N2CCC(c3c(C(=O)N(C)C)sc4ccccc34)C2)c1
InChIInChI=1S/C22H24N2O4S2/c1-23(2)22(25)21-20(18-9-4-5-10-19(18)29-21)15-11-12-24(14-15)30(26,27)17-8-6-7-16(13-17)28-3/h4-10,13,15H,11-12,14H2,1-3H3
InChIKeyAZBKYDYMQBBWLD-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.79
Rot. Bonds5

About 3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide

3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide (PubChem CID 110251093) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
PubChem CID110251093
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC Name3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
SMILESCOc1cccc(S(=O)(=O)N2CCC(c3c(C(=O)N(C)C)sc4ccccc34)C2)c1
InChIInChI=1S/C22H24N2O4S2/c1-23(2)22(25)21-20(18-9-4-5-10-19(18)29-21)15-11-12-24(14-15)30(26,27)17-8-6-7-16(13-17)28-3/h4-10,13,15H,11-12,14H2,1-3H3
InChIKeyAZBKYDYMQBBWLD-UHFFFAOYSA-N
XLogP3.79
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide
CID 110089134
3-[1-(3,4-dimethylphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethylthieno[2,3-b]pyridine-2-carboxamide
CID 110130484
1-(3-methoxyphenyl)sulfonyl-3-thiophen-2-ylpyrrolidine
CID 131703854
(3R)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 81258608
N,N-dimethyl-3-[1-(2-propan-2-yloxyacetyl)pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251107
3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 119102477
3-[(3S)-1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-5-phenyl-1,2,4-oxadiazole
CID 129417378
N,N-dimethyl-3-[(3S)-1-[(1-methylindol-3-yl)methyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812584
1-ethyl-3-[3-[4-(3-methoxyphenyl)sulfonylpiperazine-1-carbonyl]-1-benzothiophen-2-yl]urea
CID 25027283
3-[1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-3-yl]-N-methyl-1-benzothiophene-2-carboxamide
CID 110089103
N,N-dimethyl-3-[(3S)-1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 95812767
N,N-dimethyl-3-[1-[3-(tetrazol-1-yl)propanoyl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 110251166

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide (CID 110251093) is 3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide is COc1cccc(S(=O)(=O)N2CCC(c3c(C(=O)N(C)C)sc4ccccc34)C2)c1.
What is the InChIKey of 3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
The InChIKey is AZBKYDYMQBBWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-23(2)22(25)21-20(18-9-4-5-10-19(18)29-21)15-11-12-24(14-15)30(26,27)17-8-6-7-16(13-17)28-3/h4-10,13,15H,11-12,14H2,1-3H3.
What are the key properties of 3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide?
3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxyphenyl)sulfonylpyrrolidin-3-yl]-N,N-dimethyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 110251093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).