3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride

C12H17BrClN3O4S — CID 119974350

IUPAC3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCc1c(Br)cc(S(=O)(=O)NCC2CCCN2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16BrN3O4S.ClH/c1-8-11(13)5-10(6-12(8)16(17)18)21(19,20)15-7-9-3-2-4-14-9;/h5-6,9,14-15H,2-4,7H2,1H3;1H
InChIKeyRADHQLLFTYQOIN-UHFFFAOYSA-N
MW414.71 g/mol
LogP2.12
Rot. Bonds5

About 3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride

3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride (PubChem CID 119974350) has the molecular formula C12H17BrClN3O4S and a molecular weight of 414.71 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
PubChem CID119974350
Molecular FormulaC12H17BrClN3O4S
Molecular Weight414.71 g/mol
Exact Mass412.98
IUPAC Name3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
SMILESCc1c(Br)cc(S(=O)(=O)NCC2CCCN2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16BrN3O4S.ClH/c1-8-11(13)5-10(6-12(8)16(17)18)21(19,20)15-7-9-3-2-4-14-9;/h5-6,9,14-15H,2-4,7H2,1H3;1H
InChIKeyRADHQLLFTYQOIN-UHFFFAOYSA-N
XLogP2.12
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.71
LogP ≤ 52.12
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-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968592
3-methoxy-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974146
3-bromo-4-methyl-5-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964387
3-bromo-4-methyl-5-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960670
N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120582360
3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977230
3-bromo-4-methyl-N-(2-methylpiperidin-4-yl)-5-nitrobenzenesulfonamide
CID 120585700
3-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974293
3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide
CID 119973774
3-bromo-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 62540771
3,4-dimethyl-N-(piperidin-2-ylmethyl)benzenesulfonamide
CID 43120052
ethyl 2-methyl-3-nitro-5-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride
CID 119968362

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of 3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride (CID 119974350) is 3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride is Cc1c(Br)cc(S(=O)(=O)NCC2CCCN2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
The InChIKey is RADHQLLFTYQOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4S.ClH/c1-8-11(13)5-10(6-12(8)16(17)18)21(19,20)15-7-9-3-2-4-14-9;/h5-6,9,14-15H,2-4,7H2,1H3;1H.
What are the key properties of 3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride?
3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride has a molecular weight of 414.71 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 119974350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).