N-[(1R)-2-amino-1-cyclohexylethyl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide

C14H19BrClFN2O2S — CID 170964218

IUPACN-[(1R)-2-amino-1-cyclohexylethyl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide
SMILESNC[C@H](NS(=O)(=O)c1cc(Br)c(Cl)cc1F)C1CCCCC1
InChIInChI=1S/C14H19BrClFN2O2S/c15-10-6-14(12(17)7-11(10)16)22(20,21)19-13(8-18)9-4-2-1-3-5-9/h6-7,9,13,19H,1-5,8,18H2/t13-/m0/s1
InChIKeyPJFRQWLIOCRODI-ZDUSSCGKSA-N
MW413.74 g/mol
LogP3.43
Rot. Bonds5

About N-[(1R)-2-amino-1-cyclohexylethyl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide

N-[(1R)-2-amino-1-cyclohexylethyl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide (PubChem CID 170964218) has the molecular formula C14H19BrClFN2O2S and a molecular weight of 413.74 g/mol. Its IUPAC name is N-[(1R)-2-amino-1-cyclohexylethyl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R)-2-amino-1-cyclohexylethyl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide
PubChem CID170964218
Molecular FormulaC14H19BrClFN2O2S
Molecular Weight413.74 g/mol
Exact Mass412.00
IUPAC NameN-[(1R)-2-amino-1-cyclohexylethyl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide
SMILESNC[C@H](NS(=O)(=O)c1cc(Br)c(Cl)cc1F)C1CCCCC1
InChIInChI=1S/C14H19BrClFN2O2S/c15-10-6-14(12(17)7-11(10)16)22(20,21)19-13(8-18)9-4-2-1-3-5-9/h6-7,9,13,19H,1-5,8,18H2/t13-/m0/s1
InChIKeyPJFRQWLIOCRODI-ZDUSSCGKSA-N
XLogP3.43
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.74
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-amino-1-cyclohexylethyl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide?
The IUPAC name of N-[(1R)-2-amino-1-cyclohexylethyl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide (CID 170964218) is N-[(1R)-2-amino-1-cyclohexylethyl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(1R)-2-amino-1-cyclohexylethyl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide?
The canonical SMILES for N-[(1R)-2-amino-1-cyclohexylethyl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide is NC[C@H](NS(=O)(=O)c1cc(Br)c(Cl)cc1F)C1CCCCC1.
What is the InChIKey of N-[(1R)-2-amino-1-cyclohexylethyl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide?
The InChIKey is PJFRQWLIOCRODI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H19BrClFN2O2S/c15-10-6-14(12(17)7-11(10)16)22(20,21)19-13(8-18)9-4-2-1-3-5-9/h6-7,9,13,19H,1-5,8,18H2/t13-/m0/s1.
What are the key properties of N-[(1R)-2-amino-1-cyclohexylethyl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide?
N-[(1R)-2-amino-1-cyclohexylethyl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide has a molecular weight of 413.74 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-amino-1-cyclohexylethyl]-5-bromo-4-chloro-2-fluorobenzenesulfonamide is sourced from PubChem (CID 170964218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).