2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

C14H17Cl2N3OS — CID 95629757

IUPAC2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCN(CC[S@](=O)c1cc(Cl)ccc1Cl)Cc1cnn(C)c1
InChIInChI=1S/C14H17Cl2N3OS/c1-18(9-11-8-17-19(2)10-11)5-6-21(20)14-7-12(15)3-4-13(14)16/h3-4,7-8,10H,5-6,9H2,1-2H3/t21-/m0/s1
InChIKeyAWRONENKLRCPGO-NRFANRHFSA-N
MW346.28 g/mol
LogP2.97
Rot. Bonds6

About 2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 95629757) has the molecular formula C14H17Cl2N3OS and a molecular weight of 346.28 g/mol. Its IUPAC name is 2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID95629757
Molecular FormulaC14H17Cl2N3OS
Molecular Weight346.28 g/mol
Exact Mass345.05
IUPAC Name2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCN(CC[S@](=O)c1cc(Cl)ccc1Cl)Cc1cnn(C)c1
InChIInChI=1S/C14H17Cl2N3OS/c1-18(9-11-8-17-19(2)10-11)5-6-21(20)14-7-12(15)3-4-13(14)16/h3-4,7-8,10H,5-6,9H2,1-2H3/t21-/m0/s1
InChIKeyAWRONENKLRCPGO-NRFANRHFSA-N
XLogP2.97
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.28
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine with MolForge

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Related Compounds

N-(3-chlorophenyl)-N'-methyl-N'-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 62558742
4-chloro-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]benzenesulfonamide
CID 39623413
N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 22196071
(E)-3-(2,5-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]prop-2-enamide
CID 31850189
1-(4-chlorophenyl)-N,N'-dimethyl-N'-[(1-methylpyrazol-4-yl)methyl]propane-1,3-diamine
CID 62643334
4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 114846489
N-[(1-methylpyrazol-4-yl)methyl]-N-[2-[(R)-phenylsulfinyl]ethyl]propan-2-amine
CID 95323085
N-(3-chlorophenyl)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]acetamide
CID 22196114
2-chloro-4-[(1-methylpyrazol-4-yl)methylsulfinyl]aniline
CID 81202653
1-(2,4-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 61438696
1-(2-chlorophenyl)-3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]propan-1-ol
CID 62631197
2,5-dichloro-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 28600263

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of 2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (CID 95629757) is 2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for 2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is CN(CC[S@](=O)c1cc(Cl)ccc1Cl)Cc1cnn(C)c1.
What is the InChIKey of 2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is AWRONENKLRCPGO-NRFANRHFSA-N. The full InChI is InChI=1S/C14H17Cl2N3OS/c1-18(9-11-8-17-19(2)10-11)5-6-21(20)14-7-12(15)3-4-13(14)16/h3-4,7-8,10H,5-6,9H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 346.28 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-(2,5-dichlorophenyl)sulfinyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 95629757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).