N-[4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylsulfonyl)phenyl]acetamide

C18H17N5O3S — CID 46902452

IUPACN-[4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylsulfonyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3-n3nncc3C2)cc1
InChIInChI=1S/C18H17N5O3S/c1-13(24)20-15-6-8-17(9-7-15)27(25,26)22-11-14-4-2-3-5-18(14)23-16(12-22)10-19-21-23/h2-10H,11-12H2,1H3,(H,20,24)
InChIKeyUCZRNKJLTQYNRE-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.93
Rot. Bonds3

About N-[4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylsulfonyl)phenyl]acetamide

N-[4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylsulfonyl)phenyl]acetamide (PubChem CID 46902452) has the molecular formula C18H17N5O3S and a molecular weight of 383.43 g/mol. Its IUPAC name is N-[4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylsulfonyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylsulfonyl)phenyl]acetamide
PubChem CID46902452
Molecular FormulaC18H17N5O3S
Molecular Weight383.43 g/mol
Exact Mass383.11
IUPAC NameN-[4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylsulfonyl)phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3-n3nncc3C2)cc1
InChIInChI=1S/C18H17N5O3S/c1-13(24)20-15-6-8-17(9-7-15)27(25,26)22-11-14-4-2-3-5-18(14)23-16(12-22)10-19-21-23/h2-10H,11-12H2,1H3,(H,20,24)
InChIKeyUCZRNKJLTQYNRE-UHFFFAOYSA-N
XLogP1.93
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylsulfonyl)phenyl]acetamide?
The IUPAC name of N-[4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylsulfonyl)phenyl]acetamide (CID 46902452) is N-[4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylsulfonyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylsulfonyl)phenyl]acetamide?
The canonical SMILES for N-[4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylsulfonyl)phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3-n3nncc3C2)cc1.
What is the InChIKey of N-[4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylsulfonyl)phenyl]acetamide?
The InChIKey is UCZRNKJLTQYNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3S/c1-13(24)20-15-6-8-17(9-7-15)27(25,26)22-11-14-4-2-3-5-18(14)23-16(12-22)10-19-21-23/h2-10H,11-12H2,1H3,(H,20,24).
What are the key properties of N-[4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylsulfonyl)phenyl]acetamide?
N-[4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylsulfonyl)phenyl]acetamide has a molecular weight of 383.43 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,6-dihydrotriazolo[1,5-a][1,4]benzodiazepin-5-ylsulfonyl)phenyl]acetamide is sourced from PubChem (CID 46902452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).