4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride

C12H17Cl2N3O4S — CID 119965865

IUPAC4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
SMILESCN(C1CCNCC1)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16ClN3O4S.ClH/c1-15(10-4-6-14-7-5-10)21(19,20)12-3-2-9(13)8-11(12)16(17)18;/h2-3,8,10,14H,4-7H2,1H3;1H
InChIKeyNETLJZGHZBSZLP-UHFFFAOYSA-N
MW370.26 g/mol
LogP2.04
Rot. Bonds4

About 4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride

4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride (PubChem CID 119965865) has the molecular formula C12H17Cl2N3O4S and a molecular weight of 370.26 g/mol. Its IUPAC name is 4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
PubChem CID119965865
Molecular FormulaC12H17Cl2N3O4S
Molecular Weight370.26 g/mol
Exact Mass369.03
IUPAC Name4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
SMILESCN(C1CCNCC1)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16ClN3O4S.ClH/c1-15(10-4-6-14-7-5-10)21(19,20)12-3-2-9(13)8-11(12)16(17)18;/h2-3,8,10,14H,4-7H2,1H3;1H
InChIKeyNETLJZGHZBSZLP-UHFFFAOYSA-N
XLogP2.04
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 52.04
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

2-chloro-N-methyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide
CID 43606930
4-bromo-N-methyl-2-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119978996
N,2-dimethyl-3-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119965866
5-chloro-2-nitro-N-piperidin-4-yl-N-propylbenzenesulfonamide;hydrochloride
CID 119994172
N,3-dimethyl-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119966044
4-chloro-N-methyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606986
4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686245
N-(azepan-4-yl)-5-chloro-2-cyano-N-methylbenzenesulfonamide
CID 107172940
5-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzamide
CID 43602217
2,5-dichloro-N-methyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63298034
2-fluoro-N-methyl-4-nitro-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63297857
N-[(5-chloro-2-nitrophenyl)methyl]-N-methylpyrrolidin-3-amine
CID 79579736

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
The IUPAC name of 4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride (CID 119965865) is 4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for 4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
The canonical SMILES for 4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride is CN(C1CCNCC1)S(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
The InChIKey is NETLJZGHZBSZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S.ClH/c1-15(10-4-6-14-7-5-10)21(19,20)12-3-2-9(13)8-11(12)16(17)18;/h2-3,8,10,14H,4-7H2,1H3;1H.
What are the key properties of 4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride?
4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride has a molecular weight of 370.26 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-2-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 119965865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).