2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine

C15H25N5O4S — CID 111036586

IUPAC2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
SMILESCC(C)CC/N=C(\N)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H25N5O4S/c1-11(2)6-7-18-15(16)19-9-8-17-13-5-4-12(25(3,23)24)10-14(13)20(21)22/h4-5,10-11,17H,6-9H2,1-3H3,(H3,16,18,19)
InChIKeyFNXXEYDUYRMJRE-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.36
Rot. Bonds9

About 2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine

2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine (PubChem CID 111036586) has the molecular formula C15H25N5O4S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
PubChem CID111036586
Molecular FormulaC15H25N5O4S
Molecular Weight371.46 g/mol
Exact Mass371.16
IUPAC Name2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
SMILESCC(C)CC/N=C(\N)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C15H25N5O4S/c1-11(2)6-7-18-15(16)19-9-8-17-13-5-4-12(25(3,23)24)10-14(13)20(21)22/h4-5,10-11,17H,6-9H2,1-3H3,(H3,16,18,19)
InChIKeyFNXXEYDUYRMJRE-UHFFFAOYSA-N
XLogP1.36
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.36
H-Bond Donors ≤ 53
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

1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine
CID 111036590
2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036588
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
4-(3-methylbutylamino)-3-nitrobenzenesulfonamide
CID 26471070
2-(4-methylsulfonyl-2-nitroanilino)ethanesulfonamide
CID 43552379
(2S)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-phenylbutanamide
CID 25493936
(2S,5R)-5-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]oxolane-2-carboxamide
CID 120784786
5-(2-methylpropyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1H-pyrazole-3-carboxamide
CID 55914121
2-(aminomethyl)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119694581
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
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine?
The IUPAC name of 2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine (CID 111036586) is 2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine is CC(C)CC/N=C(\N)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine?
The InChIKey is FNXXEYDUYRMJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O4S/c1-11(2)6-7-18-15(16)19-9-8-17-13-5-4-12(25(3,23)24)10-14(13)20(21)22/h4-5,10-11,17H,6-9H2,1-3H3,(H3,16,18,19).
What are the key properties of 2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine?
2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine has a molecular weight of 371.46 g/mol, XLogP of 1.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111036586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).