3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide

C12H17N3O4S — CID 86790973

IUPAC3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide
SMILESCC1(CNc2cccc(S(N)(=O)=O)c2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H17N3O4S/c1-12(6-3-7-12)8-14-9-4-2-5-10(20(13,18)19)11(9)15(16)17/h2,4-5,14H,3,6-8H2,1H3,(H2,13,18,19)
InChIKeyLZYQKLYIZIMYFN-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.84
Rot. Bonds5

About 3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide

3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide (PubChem CID 86790973) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide
PubChem CID86790973
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide
SMILESCC1(CNc2cccc(S(N)(=O)=O)c2[N+](=O)[O-])CCC1
InChIInChI=1S/C12H17N3O4S/c1-12(6-3-7-12)8-14-9-4-2-5-10(20(13,18)19)11(9)15(16)17/h2,4-5,14H,3,6-8H2,1H3,(H2,13,18,19)
InChIKeyLZYQKLYIZIMYFN-UHFFFAOYSA-N
XLogP1.84
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-[(1-methylcyclopentyl)methylamino]benzenesulfonamide
CID 112674911
N-[(1-methoxycyclobutyl)methyl]-3-methylsulfonyl-2-nitroaniline
CID 103989729
3-methylsulfonyl-2-nitro-N-[(1-phenylcyclobutyl)methyl]aniline
CID 133393270
3-(2,2-diphenylethylamino)-2-nitrobenzenesulfonamide
CID 133442145
1-N-[(1-methylcyclopropyl)methyl]-3-methylsulfonylbenzene-1,2-diamine
CID 114099168
N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline
CID 102605283
3-[(2-cyclopropyl-2-hydroxyethyl)amino]-2-nitrobenzenesulfonamide
CID 133443248
3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
CID 107164334
2-nitro-3-(3-phenylprop-2-enylamino)benzenesulfonamide
CID 91941586
N-[(1-methylcyclohexyl)methyl]-2-methylsulfonylaniline
CID 103753761
3-methoxy-N-[(1-methoxycyclobutyl)methyl]-2-nitroaniline
CID 104918165
2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline
CID 63829766

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide?
The IUPAC name of 3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide (CID 86790973) is 3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide is CC1(CNc2cccc(S(N)(=O)=O)c2[N+](=O)[O-])CCC1.
What is the InChIKey of 3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide?
The InChIKey is LZYQKLYIZIMYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-12(6-3-7-12)8-14-9-4-2-5-10(20(13,18)19)11(9)15(16)17/h2,4-5,14H,3,6-8H2,1H3,(H2,13,18,19).
What are the key properties of 3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide?
3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide has a molecular weight of 299.35 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylcyclobutyl)methylamino]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 86790973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).