2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride

C15H24ClN3O3S — CID 120666957

IUPAC2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1.Cl
InChIInChI=1S/C15H23N3O3S.ClH/c1-12-4-6-13(7-5-12)14(16)15(19)17-8-3-9-18(11-10-17)22(2,20)21;/h4-7,14H,3,8-11,16H2,1-2H3;1H
InChIKeyYOFWWQNCXTYKBU-UHFFFAOYSA-N
MW361.90 g/mol
LogP0.91
Rot. Bonds3

About 2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride

2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride (PubChem CID 120666957) has the molecular formula C15H24ClN3O3S and a molecular weight of 361.90 g/mol. Its IUPAC name is 2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride
PubChem CID120666957
Molecular FormulaC15H24ClN3O3S
Molecular Weight361.90 g/mol
Exact Mass361.12
IUPAC Name2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride
SMILESCc1ccc(C(N)C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1.Cl
InChIInChI=1S/C15H23N3O3S.ClH/c1-12-4-6-13(7-5-12)14(16)15(19)17-8-3-9-18(11-10-17)22(2,20)21;/h4-7,14H,3,8-11,16H2,1-2H3;1H
InChIKeyYOFWWQNCXTYKBU-UHFFFAOYSA-N
XLogP0.91
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-2-amino-2-(4-methylphenyl)ethanone
CID 106151021
2-amino-1-(azepan-1-yl)-2-(4-methylphenyl)ethanone
CID 106151029
2-amino-1-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120668250
(2S)-2-amino-3-methyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)butan-1-one
CID 119277994
2-amino-2-(4-methylphenyl)-1-(4-propylpiperazin-1-yl)ethanone
CID 106151658
2-amino-1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 106312078
2-amino-1-[4-(1-hydroxyethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone;hydrochloride
CID 120668182
2-amino-1-(4-methylsulfonylpiperazin-1-yl)-2-thiophen-2-ylethanone
CID 115286554
4-[2-amino-2-(4-methylphenyl)acetyl]-N,N-diethylpiperazine-1-carboxamide
CID 120667255
1-[4-[2-amino-2-(4-methylphenyl)acetyl]piperazin-1-yl]-3-cyclopentylpropan-1-one;hydrochloride
CID 120667196
2-amino-1-[4-(2-hydroxybenzoyl)piperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 120667526
2-amino-1-(4-ethenylpiperidin-1-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120668435

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride (CID 120666957) is 2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride is Cc1ccc(C(N)C(=O)N2CCCN(S(C)(=O)=O)CC2)cc1.Cl.
What is the InChIKey of 2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride?
The InChIKey is YOFWWQNCXTYKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S.ClH/c1-12-4-6-13(7-5-12)14(16)15(19)17-8-3-9-18(11-10-17)22(2,20)21;/h4-7,14H,3,8-11,16H2,1-2H3;1H.
What are the key properties of 2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride?
2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride has a molecular weight of 361.90 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(4-methylphenyl)-1-(4-methylsulfonyl-1,4-diazepan-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 120666957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).