5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide

C13H20ClN3O3S2 — CID 91911006

IUPAC5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H20ClN3O3S2/c1-16(2)6-9-7-17(22(3,19)20)8-10(9)15-13(18)11-4-5-12(14)21-11/h4-5,9-10H,6-8H2,1-3H3,(H,15,18)/t9-,10-/m1/s1
InChIKeyWOMIZMVQWDJJLC-NXEZZACHSA-N
MW365.91 g/mol
LogP0.95
Rot. Bonds5

About 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide

5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide (PubChem CID 91911006) has the molecular formula C13H20ClN3O3S2 and a molecular weight of 365.91 g/mol. Its IUPAC name is 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide
PubChem CID91911006
Molecular FormulaC13H20ClN3O3S2
Molecular Weight365.91 g/mol
Exact Mass365.06
IUPAC Name5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide
SMILESCN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1ccc(Cl)s1
InChIInChI=1S/C13H20ClN3O3S2/c1-16(2)6-9-7-17(22(3,19)20)8-10(9)15-13(18)11-4-5-12(14)21-11/h4-5,9-10H,6-8H2,1-3H3,(H,15,18)/t9-,10-/m1/s1
InChIKeyWOMIZMVQWDJJLC-NXEZZACHSA-N
XLogP0.95
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.91
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide?
The IUPAC name of 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide (CID 91911006) is 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide is CN(C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1NC(=O)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide?
The InChIKey is WOMIZMVQWDJJLC-NXEZZACHSA-N. The full InChI is InChI=1S/C13H20ClN3O3S2/c1-16(2)6-9-7-17(22(3,19)20)8-10(9)15-13(18)11-4-5-12(14)21-11/h4-5,9-10H,6-8H2,1-3H3,(H,15,18)/t9-,10-/m1/s1.
What are the key properties of 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide?
5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide has a molecular weight of 365.91 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]thiophene-2-carboxamide is sourced from PubChem (CID 91911006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).