N-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine

C22H30N4O2S2 — CID 145471447

IUPACN-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine
SMILESCN(C)SN1CCN(Cc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CC1
InChIInChI=1S/C22H30N4O2S2/c1-23(2)29-25-15-13-24(14-16-25)17-19-7-9-22(10-8-19)30(27,28)26-12-11-20-5-3-4-6-21(20)18-26/h3-10H,11-18H2,1-2H3
InChIKeyDQWBRTGEHLYJPW-UHFFFAOYSA-N
MW446.64 g/mol
LogP2.68
Rot. Bonds6

About N-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine

N-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine (PubChem CID 145471447) has the molecular formula C22H30N4O2S2 and a molecular weight of 446.64 g/mol. Its IUPAC name is N-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine.

Molecular Properties

Compound NameN-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine
PubChem CID145471447
Molecular FormulaC22H30N4O2S2
Molecular Weight446.64 g/mol
Exact Mass446.18
IUPAC NameN-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine
SMILESCN(C)SN1CCN(Cc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CC1
InChIInChI=1S/C22H30N4O2S2/c1-23(2)29-25-15-13-24(14-16-25)17-19-7-9-22(10-8-19)30(27,28)26-12-11-20-5-3-4-6-21(20)18-26/h3-10H,11-18H2,1-2H3
InChIKeyDQWBRTGEHLYJPW-UHFFFAOYSA-N
XLogP2.68
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.64
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine with MolForge

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Related Compounds

tert-butyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazine-1-carboxylate
CID 59826012
4-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]morpholine
CID 71063992
4-[[4-(1,3-dihydroisoindol-2-ylsulfonyl)phenyl]methyl]thiomorpholine
CID 59826304
2-[3-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline
CID 59826086
2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 808079
6-benzyl-2-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]amino]-N,N-dimethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxamide
CID 43951631
N-[4-(4-benzylpiperazin-1-yl)sulfonylphenyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 140701304
7-[4-(piperazin-1-ylmethyl)phenyl]sulfonyl-6,8-dihydro-5H-1,7-naphthyridine
CID 59826295
phenyl 2-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]acetate
CID 162140089
methyl 4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoyl]oxymethyl]benzoate
CID 71905371
1-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-N-[[6-[2-[4-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]phenyl]sulfanyl-3,4-dihydro-1H-isoquinolin-7-yl]-3-pyridinyl]methyl]methanamine
CID 145471485
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine?
The IUPAC name of N-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine (CID 145471447) is N-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine.
What is the SMILES notation for N-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine?
The canonical SMILES for N-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine is CN(C)SN1CCN(Cc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)CC1.
What is the InChIKey of N-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine?
The InChIKey is DQWBRTGEHLYJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2S2/c1-23(2)29-25-15-13-24(14-16-25)17-19-7-9-22(10-8-19)30(27,28)26-12-11-20-5-3-4-6-21(20)18-26/h3-10H,11-18H2,1-2H3.
What are the key properties of N-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine?
N-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine has a molecular weight of 446.64 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]methyl]piperazin-1-yl]sulfanyl-N-methylmethanamine is sourced from PubChem (CID 145471447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).