N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride

C12H19Cl2N3O4S — CID 119981303

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H18ClN3O4S.ClH/c1-3-12(4-2,8-14)15-21(19,20)11-9(13)6-5-7-10(11)16(17)18;/h5-7,15H,3-4,8,14H2,1-2H3;1H
InChIKeySHEYZPNRVDCEJY-UHFFFAOYSA-N
MW372.27 g/mol
LogP2.47
Rot. Bonds7

About N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride (PubChem CID 119981303) has the molecular formula C12H19Cl2N3O4S and a molecular weight of 372.27 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride
PubChem CID119981303
Molecular FormulaC12H19Cl2N3O4S
Molecular Weight372.27 g/mol
Exact Mass371.05
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride
SMILESCCC(CC)(CN)NS(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H18ClN3O4S.ClH/c1-3-12(4-2,8-14)15-21(19,20)11-9(13)6-5-7-10(11)16(17)18;/h5-7,15H,3-4,8,14H2,1-2H3;1H
InChIKeySHEYZPNRVDCEJY-UHFFFAOYSA-N
XLogP2.47
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 52.47
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-[3-(aminomethyl)pentan-3-yl]-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride
CID 119981515
N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119981197
2-N-(2-chloro-6-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 114062753
N-(2-amino-2-methylpropyl)-2-chloro-6-nitrobenzenesulfonamide
CID 119988199
N-[3-(aminomethyl)pentan-3-yl]-2,6-dichloro-3-methylbenzenesulfonamide
CID 166232007
N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide
CID 63887407
2-chloro-N-[2-(methylamino)ethyl]-6-nitrobenzenesulfonamide
CID 119973074
N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide
CID 115752420
N-[3-(aminomethyl)pentan-3-yl]benzenesulfonamide;hydrochloride
CID 119981214
1-chloro-3-nitro-2-propylsulfonylbenzene
CID 117063576
N-[3-(aminomethyl)pentan-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 120710335
2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine
CID 115553875

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride (CID 119981303) is N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride is CCC(CC)(CN)NS(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-].Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is SHEYZPNRVDCEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O4S.ClH/c1-3-12(4-2,8-14)15-21(19,20)11-9(13)6-5-7-10(11)16(17)18;/h5-7,15H,3-4,8,14H2,1-2H3;1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 372.27 g/mol, XLogP of 2.47, 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]-2-chloro-6-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119981303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).