2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine

C16H21N5O4S2 — CID 111259859

IUPAC2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])NCc1cccs1
InChIInChI=1S/C16H21N5O4S2/c1-17-16(20-11-12-4-3-9-26-12)19-8-7-18-14-6-5-13(27(2,24)25)10-15(14)21(22)23/h3-6,9-10,18H,7-8,11H2,1-2H3,(H2,17,19,20)
InChIKeyMCVGBBSQDAQUAB-UHFFFAOYSA-N
MW411.51 g/mol
LogP1.84
Rot. Bonds8

About 2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine

2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine (PubChem CID 111259859) has the molecular formula C16H21N5O4S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
PubChem CID111259859
Molecular FormulaC16H21N5O4S2
Molecular Weight411.51 g/mol
Exact Mass411.10
IUPAC Name2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
SMILESC/N=C(/NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])NCc1cccs1
InChIInChI=1S/C16H21N5O4S2/c1-17-16(20-11-12-4-3-9-26-12)19-8-7-18-14-6-5-13(27(2,24)25)10-15(14)21(22)23/h3-6,9-10,18H,7-8,11H2,1-2H3,(H2,17,19,20)
InChIKeyMCVGBBSQDAQUAB-UHFFFAOYSA-N
XLogP1.84
TPSA125.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

2-methyl-1-[2-(2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111258713
N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-5-thiophen-2-yl-1,2-oxazole-3-carboxamide
CID 18286310
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349710
1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine
CID 111036590
2-methyl-1-[2-(4-methylsulfonylphenyl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111614585
N',3,5-trimethyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111153548
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111257573
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036588
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine (CID 111259859) is 2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine is C/N=C(/NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-])NCc1cccs1.
What is the InChIKey of 2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
The InChIKey is MCVGBBSQDAQUAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O4S2/c1-17-16(20-11-12-4-3-9-26-12)19-8-7-18-14-6-5-13(27(2,24)25)10-15(14)21(22)23/h3-6,9-10,18H,7-8,11H2,1-2H3,(H2,17,19,20).
What are the key properties of 2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine?
2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine has a molecular weight of 411.51 g/mol, XLogP of 1.84, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-3-(thiophen-2-ylmethyl)guanidine is sourced from PubChem (CID 111259859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).