(1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine

C30H28ClN3O2S2 — CID 68655824

IUPAC(1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine
SMILESC[C@@H](c1ccccc1)N(C)Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C30H28ClN3O2S2/c1-21(22-10-5-4-6-11-22)33(2)20-24-19-28(34(32-24)27-15-8-7-14-26(27)31)30-17-16-29(37-30)23-12-9-13-25(18-23)38(3,35)36/h4-19,21H,20H2,1-3H3/t21-/m0/s1
InChIKeyCLQKKTYQULXXIK-NRFANRHFSA-N
MW562.16 g/mol
LogP7.52
Rot. Bonds8

About (1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine

(1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine (PubChem CID 68655824) has the molecular formula C30H28ClN3O2S2 and a molecular weight of 562.16 g/mol. Its IUPAC name is (1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine
PubChem CID68655824
Molecular FormulaC30H28ClN3O2S2
Molecular Weight562.16 g/mol
Exact Mass561.13
IUPAC Name(1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine
SMILESC[C@@H](c1ccccc1)N(C)Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIInChI=1S/C30H28ClN3O2S2/c1-21(22-10-5-4-6-11-22)33(2)20-24-19-28(34(32-24)27-15-8-7-14-26(27)31)30-17-16-29(37-30)23-12-9-13-25(18-23)38(3,35)36/h4-19,21H,20H2,1-3H3/t21-/m0/s1
InChIKeyCLQKKTYQULXXIK-NRFANRHFSA-N
XLogP7.52
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.16
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine?
The IUPAC name of (1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine (CID 68655824) is (1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine?
The canonical SMILES for (1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine is C[C@@H](c1ccccc1)N(C)Cc1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1.
What is the InChIKey of (1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine?
The InChIKey is CLQKKTYQULXXIK-NRFANRHFSA-N. The full InChI is InChI=1S/C30H28ClN3O2S2/c1-21(22-10-5-4-6-11-22)33(2)20-24-19-28(34(32-24)27-15-8-7-14-26(27)31)30-17-16-29(37-30)23-12-9-13-25(18-23)38(3,35)36/h4-19,21H,20H2,1-3H3/t21-/m0/s1.
What are the key properties of (1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine?
(1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine has a molecular weight of 562.16 g/mol, XLogP of 7.52, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-N-methyl-1-phenylethanamine is sourced from PubChem (CID 68655824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).