(7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide

C17H23N5O4S — CID 173179555

IUPAC(7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESCN(C)C(=NS(C)(=O)=O)c1ccc(N2C[C@@]3(C(N)=O)CCCN3C2=O)cc1
InChIInChI=1S/C17H23N5O4S/c1-20(2)14(19-27(3,25)26)12-5-7-13(8-6-12)21-11-17(15(18)23)9-4-10-22(17)16(21)24/h5-8H,4,9-11H2,1-3H3,(H2,18,23)/t17-/m1/s1
InChIKeySECIVSQLLUMUTK-QGZVFWFLSA-N
MW393.47 g/mol
LogP0.21
Rot. Bonds4

About (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide

(7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide (PubChem CID 173179555) has the molecular formula C17H23N5O4S and a molecular weight of 393.47 g/mol. Its IUPAC name is (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide.

Molecular Properties

Compound Name(7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
PubChem CID173179555
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC Name(7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
SMILESCN(C)C(=NS(C)(=O)=O)c1ccc(N2C[C@@]3(C(N)=O)CCCN3C2=O)cc1
InChIInChI=1S/C17H23N5O4S/c1-20(2)14(19-27(3,25)26)12-5-7-13(8-6-12)21-11-17(15(18)23)9-4-10-22(17)16(21)24/h5-8H,4,9-11H2,1-3H3,(H2,18,23)/t17-/m1/s1
InChIKeySECIVSQLLUMUTK-QGZVFWFLSA-N
XLogP0.21
TPSA116.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-N-(4-chlorophenyl)-2-N-[4-[(E)-N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl]phenyl]pyrrolidine-1,2-dicarboxamide
CID 11168308
(7aR)-3-oxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447851
(7aR)-3-oxo-2-[4-(2-phenyl-5,6-dihydro-4H-pyrimidin-1-yl)phenyl]-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447863
(7aS)-1,3-dioxo-2-[4-(pyrrolidine-1-carboximidoyl)phenyl]-6,7-dihydro-5H-pyrrolo[1,2-c]imidazole-7a-carboxamide
CID 18447904
tert-butyl 2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69104445
tert-butyl (2R)-2-[[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69104447
(R)-N-(4-(N,N-dimethyl-N'-(methylsulfonyl)carbamimidoyl)phenyl)pyrrolidine-2-carboxamide HCl salt
CID 69104510
(2R)-N-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]pyrrolidine-2-carboxamide
CID 69104511
tert-butyl (2R)-2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69104816
tert-butyl 2-[[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69104819
1-N-(4-chlorophenyl)-2-N-[4-(N-methylsulfonyl-C-pyrrolidin-1-ylcarbonimidoyl)phenyl]pyrrolidine-1,2-dicarboxamide
CID 69107127
4-[(7R,7aR)-7-amino-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-2-yl]-N,N-dimethyl-N'-methylsulfonylbenzenecarboximidamide
CID 69515294

Frequently Asked Questions

What is the IUPAC name of (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The IUPAC name of (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide (CID 173179555) is (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide.
What is the SMILES notation for (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The canonical SMILES for (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide is CN(C)C(=NS(C)(=O)=O)c1ccc(N2C[C@@]3(C(N)=O)CCCN3C2=O)cc1.
What is the InChIKey of (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
The InChIKey is SECIVSQLLUMUTK-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H23N5O4S/c1-20(2)14(19-27(3,25)26)12-5-7-13(8-6-12)21-11-17(15(18)23)9-4-10-22(17)16(21)24/h5-8H,4,9-11H2,1-3H3,(H2,18,23)/t17-/m1/s1.
What are the key properties of (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide?
(7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide has a molecular weight of 393.47 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c]imidazole-7a-carboxamide is sourced from PubChem (CID 173179555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).