3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide

C13H18BrN3O4S — CID 120585700

IUPAC3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide
SMILESCc1c(Br)cc(S(=O)(=O)NC2CCNC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O4S/c1-8-5-10(3-4-15-8)16-22(20,21)11-6-12(14)9(2)13(7-11)17(18)19/h6-8,10,15-16H,3-5H2,1-2H3
InChIKeyOXXIQZMINVDSMX-UHFFFAOYSA-N
MW392.28 g/mol
LogP2.08
Rot. Bonds4

About 3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide

3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide (PubChem CID 120585700) has the molecular formula C13H18BrN3O4S and a molecular weight of 392.28 g/mol. Its IUPAC name is 3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide
PubChem CID120585700
Molecular FormulaC13H18BrN3O4S
Molecular Weight392.28 g/mol
Exact Mass391.02
IUPAC Name3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide
SMILESCc1c(Br)cc(S(=O)(=O)NC2CCNC(C)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18BrN3O4S/c1-8-5-10(3-4-15-8)16-22(20,21)11-6-12(14)9(2)13(7-11)17(18)19/h6-8,10,15-16H,3-5H2,1-2H3
InChIKeyOXXIQZMINVDSMX-UHFFFAOYSA-N
XLogP2.08
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 52.08
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

3-bromo-N-(2-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 120586161
3-bromo-4-methyl-5-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960670
4-chloro-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 106995700
3-bromo-4-methyl-5-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964387
2-methyl-N-(2-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 106995714
4-bromo-3-chloro-N-(2-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120586097
5-chloro-N-(2-methylpiperidin-4-yl)-2-nitrobenzenesulfonamide
CID 120585645
3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974350
4-fluoro-3,5-dimethyl-N-(2-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120586103
3-bromo-4-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960387
3-N-(2-methylpiperidin-4-yl)benzene-1,3-disulfonamide
CID 106995777
N-(2-methylpiperidin-4-yl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 106995719

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide?
The IUPAC name of 3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide (CID 120585700) is 3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide is Cc1c(Br)cc(S(=O)(=O)NC2CCNC(C)C2)cc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide?
The InChIKey is OXXIQZMINVDSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O4S/c1-8-5-10(3-4-15-8)16-22(20,21)11-6-12(14)9(2)13(7-11)17(18)19/h6-8,10,15-16H,3-5H2,1-2H3.
What are the key properties of 3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide?
3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide has a molecular weight of 392.28 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 120585700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).