5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide

C27H31N3O6S2 — CID 151164003

IUPAC5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide
SMILESCOc1cc(C(=O)N(C)C)sc1S(=O)(=O)Nc1cccc(O[C@H]2CCN(C(=O)c3c(C)cccc3C)C2)c1
InChIInChI=1S/C27H31N3O6S2/c1-17-8-6-9-18(2)24(17)26(32)30-13-12-21(16-30)36-20-11-7-10-19(14-20)28-38(33,34)27-22(35-5)15-23(37-27)25(31)29(3)4/h6-11,14-15,21,28H,12-13,16H2,1-5H3/t21-/m0/s1
InChIKeyNAWDGRSYBNFGQU-NRFANRHFSA-N
MW557.69 g/mol
LogP4.17
Rot. Bonds8

About 5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide

5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide (PubChem CID 151164003) has the molecular formula C27H31N3O6S2 and a molecular weight of 557.69 g/mol. Its IUPAC name is 5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide
PubChem CID151164003
Molecular FormulaC27H31N3O6S2
Molecular Weight557.69 g/mol
Exact Mass557.17
IUPAC Name5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide
SMILESCOc1cc(C(=O)N(C)C)sc1S(=O)(=O)Nc1cccc(O[C@H]2CCN(C(=O)c3c(C)cccc3C)C2)c1
InChIInChI=1S/C27H31N3O6S2/c1-17-8-6-9-18(2)24(17)26(32)30-13-12-21(16-30)36-20-11-7-10-19(14-20)28-38(33,34)27-22(35-5)15-23(37-27)25(31)29(3)4/h6-11,14-15,21,28H,12-13,16H2,1-5H3/t21-/m0/s1
InChIKeyNAWDGRSYBNFGQU-NRFANRHFSA-N
XLogP4.17
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.69
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[[3-[(3S)-1-[2-(dimethylamino)benzoyl]pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxyphenyl]-N,N-dimethylbenzamide
CID 150087320
N-[3-[(3R,4R)-1-(2,6-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 142424388
[(3R)-3-[3-(dimethylaminosulfanylamino)phenoxy]-4-methoxypyrrolidin-1-yl]-(2-methoxy-6-methylphenyl)methanone
CID 166686521
(2,6-dimethylphenyl)-[(3S)-3-[3-[[2-methoxy-5-(3-pyridin-4-ylpyrrolidin-1-yl)phenyl]sulfonylmethyl]phenoxy]pyrrolidin-1-yl]methanone
CID 158548400
tert-butyl 3-[3-(dimethylcarbamoyl)phenoxy]pyrrolidine-1-carboxylate
CID 176877608
(2,6-dimethoxyphenyl)-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 90584599
N-[3-[(3R,4R)-4-amino-1-(2,5-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 155386452
N-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid
CID 159475474
N-[3-[(3S,5S)-1-(2,5-dimethylbenzoyl)-5-(methoxymethyl)pyrrolidin-3-yl]oxyphenyl]-2-methoxybenzenesulfonamide
CID 150535568
N-(3-methoxyphenyl)-3-(6-methoxypyridazin-3-yl)oxypyrrolidine-1-carboxamide
CID 90639316
methyl 3-phenoxypyrrolidine-1-carboxylate
CID 58171478
[3-(3-methoxyphenoxy)azetidin-1-yl]-(3-methylthiophen-2-yl)methanone
CID 70744426

Frequently Asked Questions

What is the IUPAC name of 5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide?
The IUPAC name of 5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide (CID 151164003) is 5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide.
What is the SMILES notation for 5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide?
The canonical SMILES for 5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide is COc1cc(C(=O)N(C)C)sc1S(=O)(=O)Nc1cccc(O[C@H]2CCN(C(=O)c3c(C)cccc3C)C2)c1.
What is the InChIKey of 5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide?
The InChIKey is NAWDGRSYBNFGQU-NRFANRHFSA-N. The full InChI is InChI=1S/C27H31N3O6S2/c1-17-8-6-9-18(2)24(17)26(32)30-13-12-21(16-30)36-20-11-7-10-19(14-20)28-38(33,34)27-22(35-5)15-23(37-27)25(31)29(3)4/h6-11,14-15,21,28H,12-13,16H2,1-5H3/t21-/m0/s1.
What are the key properties of 5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide?
5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide has a molecular weight of 557.69 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[(3S)-1-(2,6-dimethylbenzoyl)pyrrolidin-3-yl]oxyphenyl]sulfamoyl]-4-methoxy-N,N-dimethylthiophene-2-carboxamide is sourced from PubChem (CID 151164003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).