3-amino-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one;hydrochloride

C11H16ClN3O3S — CID 21072579

IUPAC3-amino-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one;hydrochloride
SMILESCN1C(=O)C(N)CN(S(C)(=O)=O)c2ccccc21.Cl
InChIInChI=1S/C11H15N3O3S.ClH/c1-13-9-5-3-4-6-10(9)14(18(2,16)17)7-8(12)11(13)15;/h3-6,8H,7,12H2,1-2H3;1H
InChIKeySPOOLBLPTKWJCL-UHFFFAOYSA-N
MW305.79 g/mol
LogP0.18
Rot. Bonds1

About 3-amino-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one;hydrochloride

3-amino-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one;hydrochloride (PubChem CID 21072579) has the molecular formula C11H16ClN3O3S and a molecular weight of 305.79 g/mol. Its IUPAC name is 3-amino-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one;hydrochloride.

Molecular Properties

Compound Name3-amino-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one;hydrochloride
PubChem CID21072579
Molecular FormulaC11H16ClN3O3S
Molecular Weight305.79 g/mol
Exact Mass305.06
IUPAC Name3-amino-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one;hydrochloride
SMILESCN1C(=O)C(N)CN(S(C)(=O)=O)c2ccccc21.Cl
InChIInChI=1S/C11H15N3O3S.ClH/c1-13-9-5-3-4-6-10(9)14(18(2,16)17)7-8(12)11(13)15;/h3-6,8H,7,12H2,1-2H3;1H
InChIKeySPOOLBLPTKWJCL-UHFFFAOYSA-N
XLogP0.18
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one
CID 71022185
(3R)-3-amino-1-methyl-3,4-dihydroquinolin-2-one;hydrochloride
CID 69196199
3-amino-1,5-dimethyl-1,5-benzodiazepine-2,4-dione
CID 22312383
3-amino-1,5-dimethyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 22312414
3-amino-1-methyl-5-phenyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 22599547
(3S)-3-amino-1-methylspiro[3,4-dihydro-1-benzazepine-5,1'-cyclopropane]-2-one;hydrochloride
CID 140844145
(3S,5S)-3-amino-1-methyl-5-phenyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 129383805
2-(1-methylsulfonyl-2,3-dihydroindol-3-yl)ethanamine
CID 63235698
1-methylsulfonyl-2,3-dihydroindole-3-carboxamide
CID 166050469
(2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 95051819
1-[2-[(3S)-1-methylsulfonyl-2,3-dihydroindol-3-yl]ethyl]pyrrolidin-2-one
CID 96567308
3-methyl-1-methylsulfonyl-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 107388774

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one;hydrochloride?
The IUPAC name of 3-amino-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one;hydrochloride (CID 21072579) is 3-amino-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one;hydrochloride.
What is the SMILES notation for 3-amino-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one;hydrochloride?
The canonical SMILES for 3-amino-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one;hydrochloride is CN1C(=O)C(N)CN(S(C)(=O)=O)c2ccccc21.Cl.
What is the InChIKey of 3-amino-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one;hydrochloride?
The InChIKey is SPOOLBLPTKWJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S.ClH/c1-13-9-5-3-4-6-10(9)14(18(2,16)17)7-8(12)11(13)15;/h3-6,8H,7,12H2,1-2H3;1H.
What are the key properties of 3-amino-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one;hydrochloride?
3-amino-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one;hydrochloride has a molecular weight of 305.79 g/mol, XLogP of 0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one;hydrochloride is sourced from PubChem (CID 21072579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).