N-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide

C20H19BrClN5O2S — CID 1032846

IUPACN-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H](C)c1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C20H19BrClN5O2S/c1-3-30(28,29)26-12(2)20-25-24-18-11-23-19(14-6-4-5-7-16(14)22)15-10-13(21)8-9-17(15)27(18)20/h4-10,12,26H,3,11H2,1-2H3/t12-/m0/s1
InChIKeyJHRHRSRRFLUGSA-LBPRGKRZSA-N
MW508.83 g/mol
LogP4.03
Rot. Bonds5

About N-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide

N-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide (PubChem CID 1032846) has the molecular formula C20H19BrClN5O2S and a molecular weight of 508.83 g/mol. Its IUPAC name is N-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide
PubChem CID1032846
Molecular FormulaC20H19BrClN5O2S
Molecular Weight508.83 g/mol
Exact Mass507.01
IUPAC NameN-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide
SMILESCCS(=O)(=O)N[C@@H](C)c1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2
InChIInChI=1S/C20H19BrClN5O2S/c1-3-30(28,29)26-12(2)20-25-24-18-11-23-19(14-6-4-5-7-16(14)22)15-10-13(21)8-9-17(15)27(18)20/h4-10,12,26H,3,11H2,1-2H3/t12-/m0/s1
InChIKeyJHRHRSRRFLUGSA-LBPRGKRZSA-N
XLogP4.03
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.83
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide?
The IUPAC name of N-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide (CID 1032846) is N-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide.
What is the SMILES notation for N-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide?
The canonical SMILES for N-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide is CCS(=O)(=O)N[C@@H](C)c1nnc2n1-c1ccc(Br)cc1C(c1ccccc1Cl)=NC2.
What is the InChIKey of N-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide?
The InChIKey is JHRHRSRRFLUGSA-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H19BrClN5O2S/c1-3-30(28,29)26-12(2)20-25-24-18-11-23-19(14-6-4-5-7-16(14)22)15-10-13(21)8-9-17(15)27(18)20/h4-10,12,26H,3,11H2,1-2H3/t12-/m0/s1.
What are the key properties of N-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide?
N-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide has a molecular weight of 508.83 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[8-bromo-6-(2-chlorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]ethyl]ethanesulfonamide is sourced from PubChem (CID 1032846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).