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

C14H23N5O4S — CID 111036588

IUPAC2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
SMILESCCCC/N=C(\N)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H23N5O4S/c1-3-4-7-17-14(15)18-9-8-16-12-6-5-11(24(2,22)23)10-13(12)19(20)21/h5-6,10,16H,3-4,7-9H2,1-2H3,(H3,15,17,18)
InChIKeyHEJZELLDSGWLPI-UHFFFAOYSA-N
MW357.44 g/mol
LogP1.11
Rot. Bonds9

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

2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine (PubChem CID 111036588) has the molecular formula C14H23N5O4S and a molecular weight of 357.44 g/mol. Its IUPAC name is 2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine.

Molecular Properties

Compound Name2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
PubChem CID111036588
Molecular FormulaC14H23N5O4S
Molecular Weight357.44 g/mol
Exact Mass357.15
IUPAC Name2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine
SMILESCCCC/N=C(\N)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H23N5O4S/c1-3-4-7-17-14(15)18-9-8-16-12-6-5-11(24(2,22)23)10-13(12)19(20)21/h5-6,10,16H,3-4,7-9H2,1-2H3,(H3,15,17,18)
InChIKeyHEJZELLDSGWLPI-UHFFFAOYSA-N
XLogP1.11
TPSA139.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 51.11
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-(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
3-nitro-4-(nonadecylamino)benzenesulfonic acid
CID 86063844
2-nitro-4-[3-nitro-4-(pentylamino)phenyl]sulfonyl-N-pentylaniline
CID 635447
sodium 4-(4-methylsulfonyl-2-nitroanilino)butanoate
CID 50912797
N-(3-methylsulfanylpropyl)-4-methylsulfonyl-2-nitroaniline
CID 63965253
2-(3,5-dimethylphenoxy)-N-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]acetamide
CID 27336180
N-(4-methylsulfonyl-2-nitrophenyl)-N'-naphthalen-1-ylethane-1,2-diamine
CID 7569692

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine?
The IUPAC name of 2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine (CID 111036588) is 2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine.
What is the SMILES notation for 2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine?
The canonical SMILES for 2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine is CCCC/N=C(\N)NCCNc1ccc(S(C)(=O)=O)cc1[N+](=O)[O-].
What is the InChIKey of 2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine?
The InChIKey is HEJZELLDSGWLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O4S/c1-3-4-7-17-14(15)18-9-8-16-12-6-5-11(24(2,22)23)10-13(12)19(20)21/h5-6,10,16H,3-4,7-9H2,1-2H3,(H3,15,17,18).
What are the key properties of 2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine?
2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine has a molecular weight of 357.44 g/mol, XLogP of 1.11, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-[2-(4-methylsulfonyl-2-nitroanilino)ethyl]guanidine is sourced from PubChem (CID 111036588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).