N',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide

C18H30IN5O4S — CID 111153548

IUPACN',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])N1CC(C)CC(C)C1.I
InChIInChI=1S/C18H29N5O4S.HI/c1-13-9-14(2)12-22(11-13)18(19-3)21-8-7-20-16-6-5-15(28(4,26)27)10-17(16)23(24)25;/h5-6,10,13-14,20H,7-9,11-12H2,1-4H3,(H,19,21);1H
InChIKeyRJEQNASLWQCKDR-UHFFFAOYSA-N
MW539.44 g/mol
LogP2.58
Rot. Bonds6

About N',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide

N',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide (PubChem CID 111153548) has the molecular formula C18H30IN5O4S and a molecular weight of 539.44 g/mol. Its IUPAC name is N',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide
PubChem CID111153548
Molecular FormulaC18H30IN5O4S
Molecular Weight539.44 g/mol
Exact Mass539.11
IUPAC NameN',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])N1CC(C)CC(C)C1.I
InChIInChI=1S/C18H29N5O4S.HI/c1-13-9-14(2)12-22(11-13)18(19-3)21-8-7-20-16-6-5-15(28(4,26)27)10-17(16)23(24)25;/h5-6,10,13-14,20H,7-9,11-12H2,1-4H3,(H,19,21);1H
InChIKeyRJEQNASLWQCKDR-UHFFFAOYSA-N
XLogP2.58
TPSA116.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.44
LogP ≤ 52.58
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine
CID 111036590
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-2-nitrophenyl]-N',N'-dimethylethane-1,2-diamine
CID 9280789
N-ethyl-3,3-dimethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]pyrrolidine-1-carboximidamide
CID 111738576
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036586
2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111259859
2-(4-ethyl-2,3-dioxopiperazin-1-yl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 55699692
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036588
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-phenyladamantane-1-carboxamide
CID 51110568
N-ethyl-N'-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110947102

Frequently Asked Questions

What is the IUPAC name of N',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide?
The IUPAC name of N',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide (CID 111153548) is N',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide is C/N=C(/NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])N1CC(C)CC(C)C1.I.
What is the InChIKey of N',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide?
The InChIKey is RJEQNASLWQCKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O4S.HI/c1-13-9-14(2)12-22(11-13)18(19-3)21-8-7-20-16-6-5-15(28(4,26)27)10-17(16)23(24)25;/h5-6,10,13-14,20H,7-9,11-12H2,1-4H3,(H,19,21);1H.
What are the key properties of N',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide?
N',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide has a molecular weight of 539.44 g/mol, XLogP of 2.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111153548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).