N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride

C18H24ClN3O4S — CID 120664274

IUPACN-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N(CCCN)Cc2ccccc2)c1C.Cl
InChIInChI=1S/C18H23N3O4S.ClH/c1-14-11-17(21(22)23)12-18(15(14)2)26(24,25)20(10-6-9-19)13-16-7-4-3-5-8-16;/h3-5,7-8,11-12H,6,9-10,13,19H2,1-2H3;1H
InChIKeyJZLCCDPBTGRJPY-UHFFFAOYSA-N
MW413.93 g/mol
LogP3.17
Rot. Bonds8

About N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride

N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120664274) has the molecular formula C18H24ClN3O4S and a molecular weight of 413.93 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID120664274
Molecular FormulaC18H24ClN3O4S
Molecular Weight413.93 g/mol
Exact Mass413.12
IUPAC NameN-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1cc([N+](=O)[O-])cc(S(=O)(=O)N(CCCN)Cc2ccccc2)c1C.Cl
InChIInChI=1S/C18H23N3O4S.ClH/c1-14-11-17(21(22)23)12-18(15(14)2)26(24,25)20(10-6-9-19)13-16-7-4-3-5-8-16;/h3-5,7-8,11-12H,6,9-10,13,19H2,1-2H3;1H
InChIKeyJZLCCDPBTGRJPY-UHFFFAOYSA-N
XLogP3.17
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.17
H-Bond Donors ≤ 51
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-aminopropyl)-N-benzyl-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride
CID 120664064
N-(3-aminopropyl)-N-benzyl-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 120664281
N-(3-aminopropyl)-N-benzyl-2,5-dimethylbenzenesulfonamide
CID 120664269
N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide
CID 120664211
N,N-dibenzyl-2-methyl-5-nitrobenzenesulfonamide
CID 2900051
N-(2-aminoethyl)-2,6-dimethyl-4-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 120895640
N-(3-aminopropyl)-N-benzyl-2-bromobenzenesulfonamide;hydrochloride
CID 120664411
N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride
CID 120649298
N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-2-methylbenzenesulfonamide;hydrochloride
CID 120713836
N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide
CID 120713867
N-(3-aminopropyl)-N-benzyl-2-methoxybenzenesulfonamide
CID 120664143
N-(3-aminopropyl)-N-benzyl-4-(methylsulfonylmethyl)benzenesulfonamide;hydrochloride
CID 120664178

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride (CID 120664274) is N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride is Cc1cc([N+](=O)[O-])cc(S(=O)(=O)N(CCCN)Cc2ccccc2)c1C.Cl.
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is JZLCCDPBTGRJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S.ClH/c1-14-11-17(21(22)23)12-18(15(14)2)26(24,25)20(10-6-9-19)13-16-7-4-3-5-8-16;/h3-5,7-8,11-12H,6,9-10,13,19H2,1-2H3;1H.
What are the key properties of N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride?
N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 413.93 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120664274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).