N-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide

C18H29N5O4S — CID 111738576

IUPACN-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])N1CCC(C)(C)C1
InChIInChI=1S/C18H29N5O4S/c1-5-19-17(22-11-8-18(2,3)13-22)21-10-9-20-15-7-6-14(28(4,26)27)12-16(15)23(24)25/h6-7,12,20H,5,8-11,13H2,1-4H3,(H,19,21)
InChIKeyYHWZCGXBQCZGKM-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.11
Rot. Bonds7

About N-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide

N-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide (PubChem CID 111738576) has the molecular formula C18H29N5O4S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide
PubChem CID111738576
Molecular FormulaC18H29N5O4S
Molecular Weight411.53 g/mol
Exact Mass411.19
IUPAC NameN-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])N1CCC(C)(C)C1
InChIInChI=1S/C18H29N5O4S/c1-5-19-17(22-11-8-18(2,3)13-22)21-10-9-20-15-7-6-14(28(4,26)27)12-16(15)23(24)25/h6-7,12,20H,5,8-11,13H2,1-4H3,(H,19,21)
InChIKeyYHWZCGXBQCZGKM-UHFFFAOYSA-N
XLogP2.11
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947102
N-ethyl-3,3-dimethyl-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738874
N',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111153548
N-ethyl-3,3-dimethyl-N'-(2-sulfamoylethyl)pyrrolidine-1-carboximidamide
CID 111740084
1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine
CID 111036590
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
N-ethyl-3,3-dimethyl-N'-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111739334
N-ethyl-N'-[3-(ethylsulfonylamino)propyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111738960
2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036588
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 55699692
N-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]-3-methylbenzamide;hydroiodide
CID 111739519
sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate
CID 50912797

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide (CID 111738576) is N-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])N1CCC(C)(C)C1.
What is the InChIKey of N-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide?
The InChIKey is YHWZCGXBQCZGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4S/c1-5-19-17(22-11-8-18(2,3)13-22)21-10-9-20-15-7-6-14(28(4,26)27)12-16(15)23(24)25/h6-7,12,20H,5,8-11,13H2,1-4H3,(H,19,21).
What are the key properties of N-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide?
N-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide has a molecular weight of 411.53 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111738576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).