N-(1-aminopropan-2-yl)-4-bromo-5-chloro-2-fluoro-N-methylbenzenesulfonamide

C10H13BrClFN2O2S — CID 120710582

IUPACN-(1-aminopropan-2-yl)-4-bromo-5-chloro-2-fluoro-N-methylbenzenesulfonamide
SMILESCC(CN)N(C)S(=O)(=O)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C10H13BrClFN2O2S/c1-6(5-14)15(2)18(16,17)10-4-8(12)7(11)3-9(10)13/h3-4,6H,5,14H2,1-2H3
InChIKeyZVZRGPQRIHTALS-UHFFFAOYSA-N
MW359.65 g/mol
LogP2.21
Rot. Bonds4

About N-(1-aminopropan-2-yl)-4-bromo-5-chloro-2-fluoro-N-methylbenzenesulfonamide

N-(1-aminopropan-2-yl)-4-bromo-5-chloro-2-fluoro-N-methylbenzenesulfonamide (PubChem CID 120710582) has the molecular formula C10H13BrClFN2O2S and a molecular weight of 359.65 g/mol. Its IUPAC name is N-(1-aminopropan-2-yl)-4-bromo-5-chloro-2-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-aminopropan-2-yl)-4-bromo-5-chloro-2-fluoro-N-methylbenzenesulfonamide
PubChem CID120710582
Molecular FormulaC10H13BrClFN2O2S
Molecular Weight359.65 g/mol
Exact Mass357.96
IUPAC NameN-(1-aminopropan-2-yl)-4-bromo-5-chloro-2-fluoro-N-methylbenzenesulfonamide
SMILESCC(CN)N(C)S(=O)(=O)c1cc(Cl)c(Br)cc1F
InChIInChI=1S/C10H13BrClFN2O2S/c1-6(5-14)15(2)18(16,17)10-4-8(12)7(11)3-9(10)13/h3-4,6H,5,14H2,1-2H3
InChIKeyZVZRGPQRIHTALS-UHFFFAOYSA-N
XLogP2.21
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.65
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-bromo-2-chloro-5-fluoro-4-propan-2-ylsulfonylbenzene
CID 118359588
N-(1-aminopropan-2-yl)-2,4-difluoro-N,5-dimethylbenzenesulfonamide;hydrochloride
CID 119982500
N-(1-aminopropan-2-yl)-2-bromo-5-fluoro-N-methylbenzenesulfonamide;hydrochloride
CID 119982677
N-(1-aminopropan-2-yl)-3-bromo-4-fluoro-N-methylbenzenesulfonamide;hydrochloride
CID 119982997
N-(1-aminopropan-2-yl)-2-chloro-6-fluoro-N-methylbenzenesulfonamide
CID 120710609
N-(1-aminopropan-2-yl)-3,4,5-trifluoro-N-methylbenzenesulfonamide
CID 119982906
3-amino-4-bromo-N-butan-2-yl-5-chloro-2-fluoro-N-methylbenzenesulfonamide
CID 103077254
N-(1-aminopropan-2-yl)-2-bromo-4,5-dimethoxy-N-methylbenzenesulfonamide
CID 119982428
4-bromo-5-chloro-2-fluorobenzenesulfonyl chloride
CID 50998068
N-(1-aminopropan-2-yl)-2,6-dichloro-N-methylbenzenesulfonamide
CID 119982528
3-amino-4-bromo-5-chloro-2-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 103077303
N-(1-aminopropan-2-yl)-2,6-dichloro-N-methylbenzenesulfonamide;hydrochloride
CID 119982527

Frequently Asked Questions

What is the IUPAC name of N-(1-aminopropan-2-yl)-4-bromo-5-chloro-2-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-(1-aminopropan-2-yl)-4-bromo-5-chloro-2-fluoro-N-methylbenzenesulfonamide (CID 120710582) is N-(1-aminopropan-2-yl)-4-bromo-5-chloro-2-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-aminopropan-2-yl)-4-bromo-5-chloro-2-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-(1-aminopropan-2-yl)-4-bromo-5-chloro-2-fluoro-N-methylbenzenesulfonamide is CC(CN)N(C)S(=O)(=O)c1cc(Cl)c(Br)cc1F.
What is the InChIKey of N-(1-aminopropan-2-yl)-4-bromo-5-chloro-2-fluoro-N-methylbenzenesulfonamide?
The InChIKey is ZVZRGPQRIHTALS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClFN2O2S/c1-6(5-14)15(2)18(16,17)10-4-8(12)7(11)3-9(10)13/h3-4,6H,5,14H2,1-2H3.
What are the key properties of N-(1-aminopropan-2-yl)-4-bromo-5-chloro-2-fluoro-N-methylbenzenesulfonamide?
N-(1-aminopropan-2-yl)-4-bromo-5-chloro-2-fluoro-N-methylbenzenesulfonamide has a molecular weight of 359.65 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminopropan-2-yl)-4-bromo-5-chloro-2-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 120710582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).