4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline

C16H21N3O2S — CID 166746140

IUPAC4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
SMILESCc1cnc(S(=O)(=O)N2CCCNC[C@@H]2C)c2ccccc12
InChIInChI=1S/C16H21N3O2S/c1-12-10-18-16(15-7-4-3-6-14(12)15)22(20,21)19-9-5-8-17-11-13(19)2/h3-4,6-7,10,13,17H,5,8-9,11H2,1-2H3/t13-/m0/s1
InChIKeyMPOIEQUFXIRYHW-ZDUSSCGKSA-N
MW319.43 g/mol
LogP1.92
Rot. Bonds2

About 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline

4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline (PubChem CID 166746140) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline.

Molecular Properties

Compound Name4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
PubChem CID166746140
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline
SMILESCc1cnc(S(=O)(=O)N2CCCNC[C@@H]2C)c2ccccc12
InChIInChI=1S/C16H21N3O2S/c1-12-10-18-16(15-7-4-3-6-14(12)15)22(20,21)19-9-5-8-17-11-13(19)2/h3-4,6-7,10,13,17H,5,8-9,11H2,1-2H3/t13-/m0/s1
InChIKeyMPOIEQUFXIRYHW-ZDUSSCGKSA-N
XLogP1.92
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-methyl-1-(2-nitrophenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 162393948
(2S)-1-[(3-chloro-2-pyridinyl)sulfonyl]-2-methylpiperazine
CID 97163398
1-[(3-chloro-2-pyridinyl)sulfonyl]-2-methylpiperazine;hydrochloride
CID 71639579
(2R)-1-(3,4-dimethylphenyl)sulfonyl-2-methylpiperazine;hydrochloride
CID 120716906
(2S)-2-methyl-1-(3-methylphenyl)sulfonylpiperazine
CID 82755571
(2S)-2-methyl-1-naphthalen-1-ylsulfonylpiperazine;hydrochloride
CID 120717041
2-methyl-1,4-diazepane-1-sulfonamide
CID 130848433
6-[[(2S)-2-methyl-1,4-diazocan-1-yl]sulfonyl]isoquinoline;dihydrochloride
CID 66727195
3-[(2R)-2-methylpiperazin-1-yl]sulfonyl-1H-pyrrolo[2,3-b]pyridine
CID 24749263
2-(2-methylpiperazin-1-yl)sulfonylpyridine-3-carbonitrile;hydrochloride
CID 71639577
(2S)-1-(2-fluoro-3-methylphenyl)sulfonyl-2-methylpiperazine
CID 99838369
4-bromo-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]-1,2-dihydroisoquinoline
CID 130284889

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
The IUPAC name of 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline (CID 166746140) is 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline.
What is the SMILES notation for 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
The canonical SMILES for 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline is Cc1cnc(S(=O)(=O)N2CCCNC[C@@H]2C)c2ccccc12.
What is the InChIKey of 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
The InChIKey is MPOIEQUFXIRYHW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-12-10-18-16(15-7-4-3-6-14(12)15)22(20,21)19-9-5-8-17-11-13(19)2/h3-4,6-7,10,13,17H,5,8-9,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline?
4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline has a molecular weight of 319.43 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinoline is sourced from PubChem (CID 166746140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).