N-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

C17H21N3O3S2 — CID 47080839

IUPACN-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C17H21N3O3S2/c1-19(13-14-5-3-2-4-6-14)17(21)16-11-15(12-18-16)25(22,23)20-7-9-24-10-8-20/h2-6,11-12,18H,7-10,13H2,1H3
InChIKeyAQLPDFTVCJSHDE-UHFFFAOYSA-N
MW379.51 g/mol
LogP2.02
Rot. Bonds5

About N-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

N-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 47080839) has the molecular formula C17H21N3O3S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
PubChem CID47080839
Molecular FormulaC17H21N3O3S2
Molecular Weight379.51 g/mol
Exact Mass379.10
IUPAC NameN-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
SMILESCN(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1
InChIInChI=1S/C17H21N3O3S2/c1-19(13-14-5-3-2-4-6-14)17(21)16-11-15(12-18-16)25(22,23)20-7-9-24-10-8-20/h2-6,11-12,18H,7-10,13H2,1H3
InChIKeyAQLPDFTVCJSHDE-UHFFFAOYSA-N
XLogP2.02
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The IUPAC name of N-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 47080839) is N-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is CN(Cc1ccccc1)C(=O)c1cc(S(=O)(=O)N2CCSCC2)c[nH]1.
What is the InChIKey of N-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
The InChIKey is AQLPDFTVCJSHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S2/c1-19(13-14-5-3-2-4-6-14)17(21)16-11-15(12-18-16)25(22,23)20-7-9-24-10-8-20/h2-6,11-12,18H,7-10,13H2,1H3.
What are the key properties of N-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?
N-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 379.51 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-thiomorpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 47080839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).