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

C17H23N5O4S — CID 173179556

IUPAC(7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-1-carboxamide
SMILESCN(C)C(=NS(C)(=O)=O)c1ccc(N2C(=O)N3CCC[C@@H]3C2C(N)=O)cc1
InChIInChI=1S/C17H23N5O4S/c1-20(2)16(19-27(3,25)26)11-6-8-12(9-7-11)22-14(15(18)23)13-5-4-10-21(13)17(22)24/h6-9,13-14H,4-5,10H2,1-3H3,(H2,18,23)/t13-,14?/m1/s1
InChIKeyKFZPNRXAHJBYOK-KWCCSABGSA-N
MW393.47 g/mol
LogP0.21
Rot. Bonds4

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

(7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-1-carboxamide (PubChem CID 173179556) 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-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-1-carboxamide.

Molecular Properties

Compound Name(7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-1-carboxamide
PubChem CID173179556
Molecular FormulaC17H23N5O4S
Molecular Weight393.47 g/mol
Exact Mass393.15
IUPAC Name(7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-1-carboxamide
SMILESCN(C)C(=NS(C)(=O)=O)c1ccc(N2C(=O)N3CCC[C@@H]3C2C(N)=O)cc1
InChIInChI=1S/C17H23N5O4S/c1-20(2)16(19-27(3,25)26)11-6-8-12(9-7-11)22-14(15(18)23)13-5-4-10-21(13)17(22)24/h6-9,13-14H,4-5,10H2,1-3H3,(H2,18,23)/t13-,14?/m1/s1
InChIKeyKFZPNRXAHJBYOK-KWCCSABGSA-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'}

Analyze (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(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
N-[[4-[(8R,8aS)-8-amino-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl]phenyl]-pyrrolidin-1-ylmethylidene]methanesulfonamide
CID 69515660

Frequently Asked Questions

What is the IUPAC name of (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-1-carboxamide?
The IUPAC name of (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-1-carboxamide (CID 173179556) is (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-1-carboxamide.
What is the SMILES notation for (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-1-carboxamide?
The canonical SMILES for (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-1-carboxamide is CN(C)C(=NS(C)(=O)=O)c1ccc(N2C(=O)N3CCC[C@@H]3C2C(N)=O)cc1.
What is the InChIKey of (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-1-carboxamide?
The InChIKey is KFZPNRXAHJBYOK-KWCCSABGSA-N. The full InChI is InChI=1S/C17H23N5O4S/c1-20(2)16(19-27(3,25)26)11-6-8-12(9-7-11)22-14(15(18)23)13-5-4-10-21(13)17(22)24/h6-9,13-14H,4-5,10H2,1-3H3,(H2,18,23)/t13-,14?/m1/s1.
What are the key properties of (7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-1-carboxamide?
(7aR)-2-[4-(N,N-dimethyl-N'-methylsulfonylcarbamimidoyl)phenyl]-3-oxo-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-1-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-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole-1-carboxamide is sourced from PubChem (CID 173179556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).