(2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide

C18H23N3O4S2 — CID 52766431

IUPAC(2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)N2CCC[C@@H]2c2cccs2)cc1OC
InChIInChI=1S/C18H23N3O4S2/c1-3-27(23,24)20-14-9-8-13(12-16(14)25-2)19-18(22)21-10-4-6-15(21)17-7-5-11-26-17/h5,7-9,11-12,15,20H,3-4,6,10H2,1-2H3,(H,19,22)/t15-/m1/s1
InChIKeyFNHMZUMAADCMQF-OAHLLOKOSA-N
MW409.53 g/mol
LogP3.89
Rot. Bonds6

About (2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide

(2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide (PubChem CID 52766431) has the molecular formula C18H23N3O4S2 and a molecular weight of 409.53 g/mol. Its IUPAC name is (2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
PubChem CID52766431
Molecular FormulaC18H23N3O4S2
Molecular Weight409.53 g/mol
Exact Mass409.11
IUPAC Name(2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
SMILESCCS(=O)(=O)Nc1ccc(NC(=O)N2CCC[C@@H]2c2cccs2)cc1OC
InChIInChI=1S/C18H23N3O4S2/c1-3-27(23,24)20-14-9-8-13(12-16(14)25-2)19-18(22)21-10-4-6-15(21)17-7-5-11-26-17/h5,7-9,11-12,15,20H,3-4,6,10H2,1-2H3,(H,19,22)/t15-/m1/s1
InChIKeyFNHMZUMAADCMQF-OAHLLOKOSA-N
XLogP3.89
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895956
(2S)-N-(2,4-dimethoxyphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503207
ethyl 4-[[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]amino]benzoate
CID 92500022
(2R)-N-(6-methoxy-3-pyridinyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 94028395
N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 55956907
(2R)-N-(3-fluoro-4-methylphenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550933
N-[3-(2-methoxypropanoylamino)phenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 48643647
(2R)-N-[3-[[(2S)-2-methoxypropanoyl]amino]phenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 95238632
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 51550941
(2S)-N-(4-ethylphenyl)-2-thiophen-2-ylazepane-1-carboxamide
CID 92503073
(2R)-N-(2-methoxy-5-nitrophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 92500032
N-(3-chloro-4-fluorophenyl)-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 20895936

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of (2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide (CID 52766431) is (2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide is CCS(=O)(=O)Nc1ccc(NC(=O)N2CCC[C@@H]2c2cccs2)cc1OC.
What is the InChIKey of (2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
The InChIKey is FNHMZUMAADCMQF-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23N3O4S2/c1-3-27(23,24)20-14-9-8-13(12-16(14)25-2)19-18(22)21-10-4-6-15(21)17-7-5-11-26-17/h5,7-9,11-12,15,20H,3-4,6,10H2,1-2H3,(H,19,22)/t15-/m1/s1.
What are the key properties of (2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide?
(2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide has a molecular weight of 409.53 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(ethylsulfonylamino)-3-methoxyphenyl]-2-thiophen-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 52766431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).