N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide

C16H18ClN3O4S — CID 120664211

IUPACN-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide
SMILESNCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18ClN3O4S/c17-14-7-8-16(15(11-14)20(21)22)25(23,24)19(10-4-9-18)12-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12,18H2
InChIKeyYIXVORKPQFJHGH-UHFFFAOYSA-N
MW383.86 g/mol
LogP2.79
Rot. Bonds8

About N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide

N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide (PubChem CID 120664211) has the molecular formula C16H18ClN3O4S and a molecular weight of 383.86 g/mol. Its IUPAC name is N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide
PubChem CID120664211
Molecular FormulaC16H18ClN3O4S
Molecular Weight383.86 g/mol
Exact Mass383.07
IUPAC NameN-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide
SMILESNCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18ClN3O4S/c17-14-7-8-16(15(11-14)20(21)22)25(23,24)19(10-4-9-18)12-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12,18H2
InChIKeyYIXVORKPQFJHGH-UHFFFAOYSA-N
XLogP2.79
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 52.79
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)-4-chloro-N-methyl-2-nitrobenzenesulfonamide
CID 115319044
N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120664274
N-(3-aminopropyl)-N-benzyl-2-methyl-6-nitrobenzenesulfonamide;hydrochloride
CID 120664281
N-(3-aminopropyl)-N-benzyl-2,3-dimethyl-6-nitrobenzenesulfonamide;hydrochloride
CID 120664064
N-(3-aminopropyl)-N-benzyl-3-fluoro-4-methoxy-5-nitrobenzenesulfonamide
CID 120713867
N-(2-aminoethyl)-4-chloro-N-(2-hydroxyethyl)-2-nitrobenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 171678743
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
N-(3-aminopropyl)-N-benzyl-2-bromobenzenesulfonamide;hydrochloride
CID 120664411
N-(3-aminopropyl)-N-benzyl-6-chloro-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 120664232
N-(3-aminopropyl)-N-benzyl-2,5-dimethylbenzenesulfonamide
CID 120664269
4-chloro-N-(2-hydroxyethyl)-2-nitro-N-prop-2-enylbenzenesulfonamide
CID 115754668
N-benzyl-N-[3-(N-(2,4-dinitrophenyl)sulfonyl-4-methoxyanilino)propyl]-2,4-dinitrobenzenesulfonamide
CID 74223392

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide?
The IUPAC name of N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide (CID 120664211) is N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide is NCCCN(Cc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide?
The InChIKey is YIXVORKPQFJHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O4S/c17-14-7-8-16(15(11-14)20(21)22)25(23,24)19(10-4-9-18)12-13-5-2-1-3-6-13/h1-3,5-8,11H,4,9-10,12,18H2.
What are the key properties of N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide?
N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide has a molecular weight of 383.86 g/mol, XLogP of 2.79, 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-4-chloro-2-nitrobenzenesulfonamide is sourced from PubChem (CID 120664211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).