2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide

C12H16ClN3O5S — CID 8721919

IUPAC2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C12H16ClN3O5S/c13-11-2-1-10(16(17)18)9-12(11)22(19,20)14-3-4-15-5-7-21-8-6-15/h1-2,9,14H,3-8H2
InChIKeyPFVLZMIGUSEHBA-UHFFFAOYSA-N
MW349.80 g/mol
LogP0.86
Rot. Bonds6

About 2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide

2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide (PubChem CID 8721919) has the molecular formula C12H16ClN3O5S and a molecular weight of 349.80 g/mol. Its IUPAC name is 2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide
PubChem CID8721919
Molecular FormulaC12H16ClN3O5S
Molecular Weight349.80 g/mol
Exact Mass349.05
IUPAC Name2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCN2CCOCC2)c1
InChIInChI=1S/C12H16ClN3O5S/c13-11-2-1-10(16(17)18)9-12(11)22(19,20)14-3-4-15-5-7-21-8-6-15/h1-2,9,14H,3-8H2
InChIKeyPFVLZMIGUSEHBA-UHFFFAOYSA-N
XLogP0.86
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide
CID 3689032
N-(2-Morpholin-4-yl-ethyl)-4-nitro-benzenesulfonamide
CID 743362
4-((2-Chloro-5-nitrophenyl)sulfonyl)morpholine
CID 3688337
2-Chloro-5-nitro-N-(tetrahydro-furan-2-ylmethyl)-benzenesulfonamide
CID 3132622
4-chloro-N-[3-(morpholin-4-yl)propyl]-3-nitrobenzene-1-sulfonamide hydrochloride
CID 15945419
1-Chloro-2-[(4-methylpiperazinyl)sulfonyl]-4-nitrobenzene
CID 3126365
[(2-Chloro-5-nitrophenyl)sulfonyl][4-(morpholin-4-ylsulfonyl)phenyl]amine
CID 4211620
4-Chloro-N,N-bis-(2-methoxy-ethyl)-3-nitro-benzenesulfonamide
CID 44296991
4-Chloro-3-(morpholine-4-sulfonyl)-phenylamine
CID 3158001
N-[3-(morpholin-4-yl)propyl]-3-nitrobenzenesulfonamide
CID 2886188
1-(2-chloro-5-nitrophenyl)sulfonyl-N-(2-methyl-2-morpholin-4-ylpropyl)piperidine-4-carboxamide
CID 4848383
4-(4-Chloro-3-nitro-benzenesulfonyl)-morpholine
CID 2777378

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide (CID 8721919) is 2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)NCCN2CCOCC2)c1.
What is the InChIKey of 2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide?
The InChIKey is PFVLZMIGUSEHBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O5S/c13-11-2-1-10(16(17)18)9-12(11)22(19,20)14-3-4-15-5-7-21-8-6-15/h1-2,9,14H,3-8H2.
What are the key properties of 2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide?
2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide has a molecular weight of 349.80 g/mol, XLogP of 0.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 8721919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).