2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide

C11H16ClN3O4S — CID 120707340

IUPAC2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide
SMILESCNCCCNS(=O)(=O)c1cc(C)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H16ClN3O4S/c1-8-6-9(15(16)17)11(12)10(7-8)20(18,19)14-5-3-4-13-2/h6-7,13-14H,3-5H2,1-2H3
InChIKeyGCYHWBVLNJADEE-UHFFFAOYSA-N
MW321.79 g/mol
LogP1.44
Rot. Bonds7

About 2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide

2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide (PubChem CID 120707340) has the molecular formula C11H16ClN3O4S and a molecular weight of 321.79 g/mol. Its IUPAC name is 2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide
PubChem CID120707340
Molecular FormulaC11H16ClN3O4S
Molecular Weight321.79 g/mol
Exact Mass321.06
IUPAC Name2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide
SMILESCNCCCNS(=O)(=O)c1cc(C)cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C11H16ClN3O4S/c1-8-6-9(15(16)17)11(12)10(7-8)20(18,19)14-5-3-4-13-2/h6-7,13-14H,3-5H2,1-2H3
InChIKeyGCYHWBVLNJADEE-UHFFFAOYSA-N
XLogP1.44
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 120706813
N-[(2S)-1-aminopropan-2-yl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 120713189
2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 63839177
2,3-dimethyl-N-[3-(methylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 119965087
N-[1-(aminomethyl)cyclopentyl]-2-chloro-5-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 120710284
2,5-dimethyl-N-[3-(methylamino)propyl]benzenesulfonamide;hydrochloride
CID 119965080
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
4-chloro-N-hexyl-2-methyl-5-nitrobenzenesulfonamide
CID 81041576
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828
4-chloro-2-methyl-5-nitro-N-pent-4-ynylbenzenesulfonamide
CID 103816255
N-(1-aminopropan-2-yl)-2-chloro-N,5-dimethyl-3-nitrobenzenesulfonamide
CID 120710635
N-(4-methylpentyl)-2-nitrobenzenesulfonamide
CID 3322272

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide (CID 120707340) is 2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide is CNCCCNS(=O)(=O)c1cc(C)cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide?
The InChIKey is GCYHWBVLNJADEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O4S/c1-8-6-9(15(16)17)11(12)10(7-8)20(18,19)14-5-3-4-13-2/h6-7,13-14H,3-5H2,1-2H3.
What are the key properties of 2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide?
2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide has a molecular weight of 321.79 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-N-[3-(methylamino)propyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 120707340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).