4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride

C12H17Cl2N3O4S — CID 120726614

IUPAC4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
SMILESCC1NCCCC1NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16ClN3O4S.ClH/c1-8-10(3-2-6-14-8)15-21(19,20)12-5-4-9(13)7-11(12)16(17)18;/h4-5,7-8,10,14-15H,2-3,6H2,1H3;1H
InChIKeyMWVVYLZKJOQWLK-UHFFFAOYSA-N
MW370.26 g/mol
LogP2.09
Rot. Bonds4

About 4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride

4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120726614) has the molecular formula C12H17Cl2N3O4S and a molecular weight of 370.26 g/mol. Its IUPAC name is 4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
PubChem CID120726614
Molecular FormulaC12H17Cl2N3O4S
Molecular Weight370.26 g/mol
Exact Mass369.03
IUPAC Name4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
SMILESCC1NCCCC1NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16ClN3O4S.ClH/c1-8-10(3-2-6-14-8)15-21(19,20)12-5-4-9(13)7-11(12)16(17)18;/h4-5,7-8,10,14-15H,2-3,6H2,1H3;1H
InChIKeyMWVVYLZKJOQWLK-UHFFFAOYSA-N
XLogP2.09
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 52.09
H-Bond Donors ≤ 52
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

5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726126
2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide
CID 120726896
4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide
CID 114695261
N-(2-aminocyclohexyl)-4-chloro-2-nitrobenzenesulfonamide
CID 61037370
3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726621
4-chloro-N-cyclopropyl-2-nitrobenzenesulfonamide
CID 5188456
N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 120726763
N-(2-aminocyclopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 43596895
2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide
CID 120726595
4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686245
2-[4-chloro-2-[(2-methylpiperidin-3-yl)sulfamoyl]phenoxy]acetamide
CID 120726795
2,4-dimethyl-N-[(2R,3R)-2-methylpiperidin-3-yl]benzenesulfonamide
CID 124515702

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of 4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride (CID 120726614) is 4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride is CC1NCCCC1NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is MWVVYLZKJOQWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S.ClH/c1-8-10(3-2-6-14-8)15-21(19,20)12-5-4-9(13)7-11(12)16(17)18;/h4-5,7-8,10,14-15H,2-3,6H2,1H3;1H.
What are the key properties of 4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride?
4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 370.26 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120726614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).