N-[(3S)-3-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-5-(2-methylsulfinylpyrimidin-4-yl)thiophene-2-sulfonamide

C22H21N5O4S3 — CID 70090168

IUPACN-[(3S)-3-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-5-(2-methylsulfinylpyrimidin-4-yl)thiophene-2-sulfonamide
SMILESCN([C@@]1(Cc2cccc(C#N)c2)CCNC1=O)S(=O)(=O)c1ccc(-c2ccnc(S(C)=O)n2)s1
InChIInChI=1S/C22H21N5O4S3/c1-27(22(9-11-24-20(22)28)13-15-4-3-5-16(12-15)14-23)34(30,31)19-7-6-18(32-19)17-8-10-25-21(26-17)33(2)29/h3-8,10,12H,9,11,13H2,1-2H3,(H,24,28)/t22-,33?/m1/s1
InChIKeyHDARWZAPXDSXHS-LWMFVPLKSA-N
MW515.64 g/mol
LogP1.94
Rot. Bonds7

About N-[(3S)-3-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-5-(2-methylsulfinylpyrimidin-4-yl)thiophene-2-sulfonamide

N-[(3S)-3-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-5-(2-methylsulfinylpyrimidin-4-yl)thiophene-2-sulfonamide (PubChem CID 70090168) has the molecular formula C22H21N5O4S3 and a molecular weight of 515.64 g/mol. Its IUPAC name is N-[(3S)-3-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-5-(2-methylsulfinylpyrimidin-4-yl)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[(3S)-3-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-5-(2-methylsulfinylpyrimidin-4-yl)thiophene-2-sulfonamide
PubChem CID70090168
Molecular FormulaC22H21N5O4S3
Molecular Weight515.64 g/mol
Exact Mass515.08
IUPAC NameN-[(3S)-3-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-5-(2-methylsulfinylpyrimidin-4-yl)thiophene-2-sulfonamide
SMILESCN([C@@]1(Cc2cccc(C#N)c2)CCNC1=O)S(=O)(=O)c1ccc(-c2ccnc(S(C)=O)n2)s1
InChIInChI=1S/C22H21N5O4S3/c1-27(22(9-11-24-20(22)28)13-15-4-3-5-16(12-15)14-23)34(30,31)19-7-6-18(32-19)17-8-10-25-21(26-17)33(2)29/h3-8,10,12H,9,11,13H2,1-2H3,(H,24,28)/t22-,33?/m1/s1
InChIKeyHDARWZAPXDSXHS-LWMFVPLKSA-N
XLogP1.94
TPSA133.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.64
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-5-(2-methylsulfinylpyrimidin-4-yl)thiophene-2-sulfonamide?
The IUPAC name of N-[(3S)-3-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-5-(2-methylsulfinylpyrimidin-4-yl)thiophene-2-sulfonamide (CID 70090168) is N-[(3S)-3-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-5-(2-methylsulfinylpyrimidin-4-yl)thiophene-2-sulfonamide.
What is the SMILES notation for N-[(3S)-3-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-5-(2-methylsulfinylpyrimidin-4-yl)thiophene-2-sulfonamide?
The canonical SMILES for N-[(3S)-3-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-5-(2-methylsulfinylpyrimidin-4-yl)thiophene-2-sulfonamide is CN([C@@]1(Cc2cccc(C#N)c2)CCNC1=O)S(=O)(=O)c1ccc(-c2ccnc(S(C)=O)n2)s1.
What is the InChIKey of N-[(3S)-3-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-5-(2-methylsulfinylpyrimidin-4-yl)thiophene-2-sulfonamide?
The InChIKey is HDARWZAPXDSXHS-LWMFVPLKSA-N. The full InChI is InChI=1S/C22H21N5O4S3/c1-27(22(9-11-24-20(22)28)13-15-4-3-5-16(12-15)14-23)34(30,31)19-7-6-18(32-19)17-8-10-25-21(26-17)33(2)29/h3-8,10,12H,9,11,13H2,1-2H3,(H,24,28)/t22-,33?/m1/s1.
What are the key properties of N-[(3S)-3-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-5-(2-methylsulfinylpyrimidin-4-yl)thiophene-2-sulfonamide?
N-[(3S)-3-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-5-(2-methylsulfinylpyrimidin-4-yl)thiophene-2-sulfonamide has a molecular weight of 515.64 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-[(3-cyanophenyl)methyl]-2-oxopyrrolidin-3-yl]-N-methyl-5-(2-methylsulfinylpyrimidin-4-yl)thiophene-2-sulfonamide is sourced from PubChem (CID 70090168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).