N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide

C12H18FN3O4S — CID 115752420

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H18FN3O4S/c1-3-12(4-2,8-14)15-21(19,20)10-7-5-6-9(13)11(10)16(17)18/h5-7,15H,3-4,8,14H2,1-2H3
InChIKeySORWAJKBRKGTOE-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.53
Rot. Bonds7

About N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide

N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide (PubChem CID 115752420) has the molecular formula C12H18FN3O4S and a molecular weight of 319.36 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide
PubChem CID115752420
Molecular FormulaC12H18FN3O4S
Molecular Weight319.36 g/mol
Exact Mass319.10
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H18FN3O4S/c1-3-12(4-2,8-14)15-21(19,20)10-7-5-6-9(13)11(10)16(17)18/h5-7,15H,3-4,8,14H2,1-2H3
InChIKeySORWAJKBRKGTOE-UHFFFAOYSA-N
XLogP1.53
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.53
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

N-(1-amino-2,3-dimethylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993179
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 63887807
N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide
CID 63888397
N-(3,3-dimethylbutyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 47331562
2-ethyl-2-N-(3-methylsulfonyl-2-nitrophenyl)butane-1,2-diamine
CID 82000112
N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993170
N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide;hydrochloride
CID 120710325
N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112705154
N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide
CID 63887407
N-[3-(aminomethyl)pentan-3-yl]-4-chloro-2-fluorobenzenesulfonamide
CID 63888195
3-fluoro-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 112674559
N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride
CID 119981303

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide (CID 115752420) is N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide is CCC(CC)(CN)NS(=O)(=O)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide?
The InChIKey is SORWAJKBRKGTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O4S/c1-3-12(4-2,8-14)15-21(19,20)10-7-5-6-9(13)11(10)16(17)18/h5-7,15H,3-4,8,14H2,1-2H3.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide?
N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide has a molecular weight of 319.36 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115752420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).