1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine

C13H21N5O4S — CID 111036590

IUPAC1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O4S/c1-3-6-16-13(14)17-8-7-15-11-5-4-10(23(2,21)22)9-12(11)18(19)20/h4-5,9,15H,3,6-8H2,1-2H3,(H3,14,16,17)
InChIKeyMRMQRBUAPCGMDD-UHFFFAOYSA-N
MW343.41 g/mol
LogP0.72
Rot. Bonds8

About 1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine

1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine (PubChem CID 111036590) has the molecular formula C13H21N5O4S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine.

Molecular Properties

Compound Name1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine
PubChem CID111036590
Molecular FormulaC13H21N5O4S
Molecular Weight343.41 g/mol
Exact Mass343.13
IUPAC Name1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine
SMILESCCC/N=C(\N)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N5O4S/c1-3-6-16-13(14)17-8-7-15-11-5-4-10(23(2,21)22)9-12(11)18(19)20/h4-5,9,15H,3,6-8H2,1-2H3,(H3,14,16,17)
InChIKeyMRMQRBUAPCGMDD-UHFFFAOYSA-N
XLogP0.72
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 50.72
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

2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036588
2-(3-methylbutyl)-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
CID 111036586
N'-(4-methylsulfonyl-2-nitrophenyl)butane-1,4-diamine
CID 60894165
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
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
N-(2-ethylsulfinylethyl)-4-methylsulfonyl-2-nitroaniline
CID 115626931
1-[2-(4-methylsulfonylphenyl)ethyl]-2-propylguanidine;hydroiodide
CID 111815183
2-cyclohexyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 46628552
2-hydroxy-4-methyl-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]benzamide
CID 31644062

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine?
The IUPAC name of 1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine (CID 111036590) is 1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine.
What is the SMILES notation for 1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine?
The canonical SMILES for 1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine is CCC/N=C(\N)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine?
The InChIKey is MRMQRBUAPCGMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O4S/c1-3-6-16-13(14)17-8-7-15-11-5-4-10(23(2,21)22)9-12(11)18(19)20/h4-5,9,15H,3,6-8H2,1-2H3,(H3,14,16,17).
What are the key properties of 1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine?
1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine has a molecular weight of 343.41 g/mol, XLogP of 0.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]-2-propylguanidine is sourced from PubChem (CID 111036590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).