2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide

C13H18ClN3O4S — CID 120726896

IUPAC2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)NC2CCCNC2C)c1
InChIInChI=1S/C13H18ClN3O4S/c1-8-6-11(17(18)19)13(14)12(7-8)22(20,21)16-10-4-3-5-15-9(10)2/h6-7,9-10,15-16H,3-5H2,1-2H3
InChIKeyVBONILXDWFZYDL-UHFFFAOYSA-N
MW347.82 g/mol
LogP1.98
Rot. Bonds4

About 2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide

2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide (PubChem CID 120726896) has the molecular formula C13H18ClN3O4S and a molecular weight of 347.82 g/mol. Its IUPAC name is 2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide
PubChem CID120726896
Molecular FormulaC13H18ClN3O4S
Molecular Weight347.82 g/mol
Exact Mass347.07
IUPAC Name2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide
SMILESCc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)NC2CCCNC2C)c1
InChIInChI=1S/C13H18ClN3O4S/c1-8-6-11(17(18)19)13(14)12(7-8)22(20,21)16-10-4-3-5-15-9(10)2/h6-7,9-10,15-16H,3-5H2,1-2H3
InChIKeyVBONILXDWFZYDL-UHFFFAOYSA-N
XLogP1.98
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 51.98
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

4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726614
5-bromo-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726126
2,3-dimethyl-N-(2-methylpiperidin-3-yl)-5-nitrobenzenesulfonamide
CID 120726595
3,5-dimethyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 114695181
4-fluoro-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide
CID 114695261
N-(2-methylpiperidin-3-yl)-4-nitrobenzenesulfonamide;hydrochloride
CID 120726763
2,4-dimethyl-N-[(2R,3R)-2-methylpiperidin-3-yl]benzenesulfonamide
CID 124515702
3-fluoro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726621
4-methyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120726682
3,4-dimethyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide
CID 79044055
5-bromo-2-methyl-N-(2-methylpiperidin-3-yl)benzenesulfonamide;hydrochloride
CID 120726195
6-methyl-N-(2-methylpiperidin-3-yl)-1,3-benzodioxole-5-sulfonamide
CID 120876654

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide (CID 120726896) is 2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide is Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)NC2CCCNC2C)c1.
What is the InChIKey of 2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide?
The InChIKey is VBONILXDWFZYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4S/c1-8-6-11(17(18)19)13(14)12(7-8)22(20,21)16-10-4-3-5-15-9(10)2/h6-7,9-10,15-16H,3-5H2,1-2H3.
What are the key properties of 2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide?
2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide has a molecular weight of 347.82 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methyl-N-(2-methylpiperidin-3-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 120726896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).