N-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide

C12H16ClN3O4S — CID 66216474

IUPACN-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide
SMILESCCCN(C1CNC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16ClN3O4S/c1-2-5-15(10-7-14-8-10)21(19,20)12-4-3-9(16(17)18)6-11(12)13/h3-4,6,10,14H,2,5,7-8H2,1H3
InChIKeyUZKRTTWOLZVRQZ-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.62
Rot. Bonds6

About N-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide

N-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide (PubChem CID 66216474) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is N-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide
PubChem CID66216474
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC NameN-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide
SMILESCCCN(C1CNC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C12H16ClN3O4S/c1-2-5-15(10-7-14-8-10)21(19,20)12-4-3-9(16(17)18)6-11(12)13/h3-4,6,10,14H,2,5,7-8H2,1H3
InChIKeyUZKRTTWOLZVRQZ-UHFFFAOYSA-N
XLogP1.62
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.62
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-(azetidin-3-yl)-2-chloro-4-fluoro-N-propylbenzenesulfonamide
CID 66215680
2-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976314
2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 43606930
N-(azetidin-3-yl)-5-chloro-2-cyano-N-propylbenzenesulfonamide
CID 66214863
N-cyclopropyl-2-hydrazinyl-4-nitro-N-propylbenzenesulfonamide
CID 43270705
N-(azetidin-3-yl)-2,4-dimethyl-N-propylbenzenesulfonamide
CID 66214666
N-(2-chloro-4-nitrophenyl)-N-methylazetidin-3-amine
CID 66181832
N-(azetidin-3-yl)-3,5-dichloro-N-propylbenzenesulfonamide
CID 66215475
2-chloro-4-fluoro-N-piperidin-4-yl-N-propylbenzenesulfonamide
CID 60807123
5-chloro-2-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994172
N-(azetidin-3-yl)-4-iodo-N-propylbenzenesulfonamide
CID 66216683
N-(azetidin-3-yl)-2,4-dimethoxy-N-propylbenzenesulfonamide
CID 66214874

Frequently Asked Questions

What is the IUPAC name of N-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide?
The IUPAC name of N-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide (CID 66216474) is N-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide.
What is the SMILES notation for N-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide?
The canonical SMILES for N-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide is CCCN(C1CNC1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of N-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide?
The InChIKey is UZKRTTWOLZVRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c1-2-5-15(10-7-14-8-10)21(19,20)12-4-3-9(16(17)18)6-11(12)13/h3-4,6,10,14H,2,5,7-8H2,1H3.
What are the key properties of N-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide?
N-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide has a molecular weight of 333.80 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(azetidin-3-yl)-2-chloro-4-nitro-N-propylbenzenesulfonamide is sourced from PubChem (CID 66216474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).