4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide;hydrochloride

C13H19Cl2N3O5S — CID 15945419

IUPAC4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Cl
InChIInChI=1S/C13H18ClN3O5S.ClH/c14-12-3-2-11(10-13(12)17(18)19)23(20,21)15-4-1-5-16-6-8-22-9-7-16;/h2-3,10,15H,1,4-9H2;1H
InChIKeyGIZRZVDEJLWWOW-UHFFFAOYSA-N
MW400.28 g/mol
LogP1.67
Rot. Bonds7

About 4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide;hydrochloride

4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide;hydrochloride (PubChem CID 15945419) has the molecular formula C13H19Cl2N3O5S and a molecular weight of 400.28 g/mol. Its IUPAC name is 4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide;hydrochloride
PubChem CID15945419
Molecular FormulaC13H19Cl2N3O5S
Molecular Weight400.28 g/mol
Exact Mass399.04
IUPAC Name4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide;hydrochloride
SMILESCl.O=[N+]([O-])c1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Cl
InChIInChI=1S/C13H18ClN3O5S.ClH/c14-12-3-2-11(10-13(12)17(18)19)23(20,21)15-4-1-5-16-6-8-22-9-7-16;/h2-3,10,15H,1,4-9H2;1H
InChIKeyGIZRZVDEJLWWOW-UHFFFAOYSA-N
XLogP1.67
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-chloro-N-(2-morpholin-4-ylethyl)-3-nitrobenzenesulfonamide
CID 3689032
1-[(4-Chloro-3-nitrophenyl)sulfonyl]-4-methylpiperazine
CID 2842419
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)benzenesulfonamide
CID 4851806
2-Chloro-5-(morpholine-4-sulfonyl)aniline
CID 3431157
4-chloro-N-(2-(dimethylamino)ethyl)-3-nitrobenzene-1-sulfonamide
CID 3703122
4-((2-Chloro-5-nitrophenyl)sulfonyl)morpholine
CID 3688337
[(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-N,N-bis(2-hydroxyethyl)-3-nitrobenzenesulfonamide
CID 14622573
1-[(4-Chloro-3-nitrophenyl)sulfonyl]piperidine
CID 2768384
N-[3-(morpholin-4-yl)propyl]-3-nitrobenzenesulfonamide
CID 2886188
4-chloro-3-nitro-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63713698

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide;hydrochloride (CID 15945419) is 4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide;hydrochloride is Cl.O=[N+]([O-])c1cc(S(=O)(=O)NCCCN2CCOCC2)ccc1Cl.
What is the InChIKey of 4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is GIZRZVDEJLWWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O5S.ClH/c14-12-3-2-11(10-13(12)17(18)19)23(20,21)15-4-1-5-16-6-8-22-9-7-16;/h2-3,10,15H,1,4-9H2;1H.
What are the key properties of 4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide;hydrochloride?
4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 400.28 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-morpholin-4-ylpropyl)-3-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 15945419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).