N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride

C12H17BrClN3O4S — CID 120582360

IUPACN-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1c(Br)cc(S(=O)(=O)NCC(N)C2CC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16BrN3O4S.ClH/c1-7-10(13)4-9(5-12(7)16(17)18)21(19,20)15-6-11(14)8-2-3-8;/h4-5,8,11,15H,2-3,6,14H2,1H3;1H
InChIKeyJLVOCCWCSWFAMY-UHFFFAOYSA-N
MW414.71 g/mol
LogP2.10
Rot. Bonds6

About N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride

N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride (PubChem CID 120582360) has the molecular formula C12H17BrClN3O4S and a molecular weight of 414.71 g/mol. Its IUPAC name is N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
PubChem CID120582360
Molecular FormulaC12H17BrClN3O4S
Molecular Weight414.71 g/mol
Exact Mass412.98
IUPAC NameN-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
SMILESCc1c(Br)cc(S(=O)(=O)NCC(N)C2CC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H16BrN3O4S.ClH/c1-7-10(13)4-9(5-12(7)16(17)18)21(19,20)15-6-11(14)8-2-3-8;/h4-5,8,11,15H,2-3,6,14H2,1H3;1H
InChIKeyJLVOCCWCSWFAMY-UHFFFAOYSA-N
XLogP2.10
TPSA115.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.71
LogP ≤ 52.10
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

N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 115301303
3-bromo-4-methyl-5-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974350
3-bromo-4-methyl-5-nitro-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960670
N-(2-amino-2-cyclopropylethyl)-3-bromo-4-fluorobenzenesulfonamide
CID 120582565
N-[(2S)-2-amino-2-cyclopropylethyl]-4-nitrobenzenesulfonamide
CID 99625428
3-bromo-4-methyl-5-nitro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968592
3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide
CID 119973774
N-[4-[(2-amino-2-cyclopropylethyl)sulfamoyl]-2-bromophenyl]acetamide
CID 120713313
3-bromo-4-methyl-5-nitro-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 119977230
N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide
CID 119975655
N-(2-amino-2-cyclopropylethyl)-4-methoxy-3-methylbenzenesulfonamide
CID 115301370
3-bromo-4-methyl-5-nitro-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964387

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride (CID 120582360) is N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride is Cc1c(Br)cc(S(=O)(=O)NCC(N)C2CC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is JLVOCCWCSWFAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O4S.ClH/c1-7-10(13)4-9(5-12(7)16(17)18)21(19,20)15-6-11(14)8-2-3-8;/h4-5,8,11,15H,2-3,6,14H2,1H3;1H.
What are the key properties of N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride?
N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 414.71 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-cyclopropylethyl)-3-bromo-4-methyl-5-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 120582360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).