N-[[7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide

C22H24BrN5O3S — CID 10601986

IUPACN-[[7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide
SMILESCS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1CNC(=O)c1ccccc1
InChIInChI=1S/C22H24BrN5O3S/c1-32(30,31)28-12-17-9-18(23)7-8-21(17)27(13-19-10-24-15-26-19)14-20(28)11-25-22(29)16-5-3-2-4-6-16/h2-10,15,20H,11-14H2,1H3,(H,24,26)(H,25,29)
InChIKeyTYIREKPLERMDCV-UHFFFAOYSA-N
MW518.44 g/mol
LogP2.75
Rot. Bonds6

About N-[[7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide

N-[[7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide (PubChem CID 10601986) has the molecular formula C22H24BrN5O3S and a molecular weight of 518.44 g/mol. Its IUPAC name is N-[[7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide
PubChem CID10601986
Molecular FormulaC22H24BrN5O3S
Molecular Weight518.44 g/mol
Exact Mass517.08
IUPAC NameN-[[7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide
SMILESCS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1CNC(=O)c1ccccc1
InChIInChI=1S/C22H24BrN5O3S/c1-32(30,31)28-12-17-9-18(23)7-8-21(17)27(13-19-10-24-15-26-19)14-20(28)11-25-22(29)16-5-3-2-4-6-16/h2-10,15,20H,11-14H2,1H3,(H,24,26)(H,25,29)
InChIKeyTYIREKPLERMDCV-UHFFFAOYSA-N
XLogP2.75
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide?
The IUPAC name of N-[[7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide (CID 10601986) is N-[[7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide?
The canonical SMILES for N-[[7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide is CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2cnc[nH]2)CC1CNC(=O)c1ccccc1.
What is the InChIKey of N-[[7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide?
The InChIKey is TYIREKPLERMDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O3S/c1-32(30,31)28-12-17-9-18(23)7-8-21(17)27(13-19-10-24-15-26-19)14-20(28)11-25-22(29)16-5-3-2-4-6-16/h2-10,15,20H,11-14H2,1H3,(H,24,26)(H,25,29).
What are the key properties of N-[[7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide?
N-[[7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide has a molecular weight of 518.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-bromo-1-(1H-imidazol-5-ylmethyl)-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-3-yl]methyl]benzamide is sourced from PubChem (CID 10601986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).