N-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]methanesulfonamide

C18H16ClN5O2S — CID 1032832

IUPACN-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C18H16ClN5O2S/c1-27(25,26)21-11-17-23-22-16-10-20-18(12-5-3-2-4-6-12)14-9-13(19)7-8-15(14)24(16)17/h2-9,21H,10-11H2,1H3
InChIKeyKSNNDEIZYKVHAK-UHFFFAOYSA-N
MW401.88 g/mol
LogP2.32
Rot. Bonds4

About N-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]methanesulfonamide

N-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]methanesulfonamide (PubChem CID 1032832) has the molecular formula C18H16ClN5O2S and a molecular weight of 401.88 g/mol. Its IUPAC name is N-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]methanesulfonamide
PubChem CID1032832
Molecular FormulaC18H16ClN5O2S
Molecular Weight401.88 g/mol
Exact Mass401.07
IUPAC NameN-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2
InChIInChI=1S/C18H16ClN5O2S/c1-27(25,26)21-11-17-23-22-16-10-20-18(12-5-3-2-4-6-12)14-9-13(19)7-8-15(14)24(16)17/h2-9,21H,10-11H2,1H3
InChIKeyKSNNDEIZYKVHAK-UHFFFAOYSA-N
XLogP2.32
TPSA89.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]methanesulfonamide?
The IUPAC name of N-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]methanesulfonamide (CID 1032832) is N-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]methanesulfonamide.
What is the SMILES notation for N-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]methanesulfonamide?
The canonical SMILES for N-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]methanesulfonamide is CS(=O)(=O)NCc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2.
What is the InChIKey of N-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]methanesulfonamide?
The InChIKey is KSNNDEIZYKVHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O2S/c1-27(25,26)21-11-17-23-22-16-10-20-18(12-5-3-2-4-6-12)14-9-13(19)7-8-15(14)24(16)17/h2-9,21H,10-11H2,1H3.
What are the key properties of N-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]methanesulfonamide?
N-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]methanesulfonamide has a molecular weight of 401.88 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8-chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl]methanesulfonamide is sourced from PubChem (CID 1032832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).