N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine

C32H32ClN3O4S2 — CID 68655664

IUPACN-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
SMILESCOc1ccc(CCN(C)Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)cc1OC
InChIInChI=1S/C32H32ClN3O4S2/c1-35(17-16-22-12-13-29(39-2)30(18-22)40-3)21-24-20-28(36(34-24)27-11-6-5-10-26(27)33)32-15-14-31(41-32)23-8-7-9-25(19-23)42(4,37)38/h5-15,18-20H,16-17,21H2,1-4H3
InChIKeyQKCQCBPAHXRPEB-UHFFFAOYSA-N
MW622.21 g/mol
LogP7.02
Rot. Bonds11

About N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine

N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine (PubChem CID 68655664) has the molecular formula C32H32ClN3O4S2 and a molecular weight of 622.21 g/mol. Its IUPAC name is N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine.

Molecular Properties

Compound NameN-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
PubChem CID68655664
Molecular FormulaC32H32ClN3O4S2
Molecular Weight622.21 g/mol
Exact Mass621.15
IUPAC NameN-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine
SMILESCOc1ccc(CCN(C)Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)cc1OC
InChIInChI=1S/C32H32ClN3O4S2/c1-35(17-16-22-12-13-29(39-2)30(18-22)40-3)21-24-20-28(36(34-24)27-11-6-5-10-26(27)33)32-15-14-31(41-32)23-8-7-9-25(19-23)42(4,37)38/h5-15,18-20H,16-17,21H2,1-4H3
InChIKeyQKCQCBPAHXRPEB-UHFFFAOYSA-N
XLogP7.02
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.21
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine?
The IUPAC name of N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine (CID 68655664) is N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine.
What is the SMILES notation for N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine?
The canonical SMILES for N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine is COc1ccc(CCN(C)Cc2cc(-c3ccc(-c4cccc(S(C)(=O)=O)c4)s3)n(-c3ccccc3Cl)n2)cc1OC.
What is the InChIKey of N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine?
The InChIKey is QKCQCBPAHXRPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O4S2/c1-35(17-16-22-12-13-29(39-2)30(18-22)40-3)21-24-20-28(36(34-24)27-11-6-5-10-26(27)33)32-15-14-31(41-32)23-8-7-9-25(19-23)42(4,37)38/h5-15,18-20H,16-17,21H2,1-4H3.
What are the key properties of N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine?
N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine has a molecular weight of 622.21 g/mol, XLogP of 7.02, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chlorophenyl)-5-[5-(3-methylsulfonylphenyl)thiophen-2-yl]pyrazol-3-yl]methyl]-2-(3,4-dimethoxyphenyl)-N-methylethanamine is sourced from PubChem (CID 68655664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).