5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide

C12H16ClN3O4S — CID 120585645

IUPAC5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
SMILESCC1CC(NS(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H16ClN3O4S/c1-8-6-10(4-5-14-8)15-21(19,20)12-7-9(13)2-3-11(12)16(17)18/h2-3,7-8,10,14-15H,4-6H2,1H3
InChIKeyGGWQRZIYQDLWHD-UHFFFAOYSA-N
MW333.80 g/mol
LogP1.67
Rot. Bonds4

About 5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide

5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide (PubChem CID 120585645) has the molecular formula C12H16ClN3O4S and a molecular weight of 333.80 g/mol. Its IUPAC name is 5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
PubChem CID120585645
Molecular FormulaC12H16ClN3O4S
Molecular Weight333.80 g/mol
Exact Mass333.06
IUPAC Name5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
SMILESCC1CC(NS(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCN1
InChIInChI=1S/C12H16ClN3O4S/c1-8-6-10(4-5-14-8)15-21(19,20)12-7-9(13)2-3-11(12)16(17)18/h2-3,7-8,10,14-15H,4-6H2,1H3
InChIKeyGGWQRZIYQDLWHD-UHFFFAOYSA-N
XLogP1.67
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 51.67
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-4-yl)-3-nitrobenzenesulfonamide
CID 106995700
3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 120586161
2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 106995714
4-chloro-2-nitro-N-[(3R)-pyrrolidin-3-yl]benzenesulfonamide
CID 79686245
4-chloro-N-cyclopropyl-2-nitrobenzenesulfonamide
CID 5188456
2-fluoro-5-methyl-N-(2-methylpiperidin-4-yl)benzenesulfonamide
CID 106995674
3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide
CID 120585700
5-bromo-2-fluoro-N-(2-methylpiperidin-4-yl)benzenesulfonamide
CID 120586069
2,5-dichloro-N-(2-methylpiperidin-4-yl)thiophene-3-sulfonamide;hydrochloride
CID 120585748
2-fluoro-4-methyl-N-(2-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120585737
5-chloro-2-methyl-N-(2-methylpiperidin-4-yl)-1-benzothiophene-3-sulfonamide
CID 120586000
4-chloro-N-(2-methylpiperidin-3-yl)-2-nitrobenzenesulfonamide;hydrochloride
CID 120726614

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide (CID 120585645) is 5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide is CC1CC(NS(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])CCN1.
What is the InChIKey of 5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide?
The InChIKey is GGWQRZIYQDLWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O4S/c1-8-6-10(4-5-14-8)15-21(19,20)12-7-9(13)2-3-11(12)16(17)18/h2-3,7-8,10,14-15H,4-6H2,1H3.
What are the key properties of 5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide?
5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide has a molecular weight of 333.80 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 120585645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).