N-[(1S)-1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline

C21H28ClN3O4S — CID 67147340

IUPACN-[(1S)-1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline
SMILESCOc1cc(Cl)cc([C@H](C)Nc2cc(N3CCNCC3)ccc2S(C)(=O)=O)c1OC
InChIInChI=1S/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3/t14-/m0/s1
InChIKeyBSLXKMCHXRCBIH-AWEZNQCLSA-N
MW453.99 g/mol
LogP3.34
Rot. Bonds7

About N-[(1S)-1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline

N-[(1S)-1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline (PubChem CID 67147340) has the molecular formula C21H28ClN3O4S and a molecular weight of 453.99 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline
PubChem CID67147340
Molecular FormulaC21H28ClN3O4S
Molecular Weight453.99 g/mol
Exact Mass453.15
IUPAC NameN-[(1S)-1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline
SMILESCOc1cc(Cl)cc([C@H](C)Nc2cc(N3CCNCC3)ccc2S(C)(=O)=O)c1OC
InChIInChI=1S/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3/t14-/m0/s1
InChIKeyBSLXKMCHXRCBIH-AWEZNQCLSA-N
XLogP3.34
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline?
The IUPAC name of N-[(1S)-1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline (CID 67147340) is N-[(1S)-1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline.
What is the SMILES notation for N-[(1S)-1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline?
The canonical SMILES for N-[(1S)-1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline is COc1cc(Cl)cc([C@H](C)Nc2cc(N3CCNCC3)ccc2S(C)(=O)=O)c1OC.
What is the InChIKey of N-[(1S)-1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline?
The InChIKey is BSLXKMCHXRCBIH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H28ClN3O4S/c1-14(17-11-15(22)12-19(28-2)21(17)29-3)24-18-13-16(25-9-7-23-8-10-25)5-6-20(18)30(4,26)27/h5-6,11-14,23-24H,7-10H2,1-4H3/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline?
N-[(1S)-1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline has a molecular weight of 453.99 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chloro-2,3-dimethoxyphenyl)ethyl]-2-methylsulfonyl-5-piperazin-1-ylaniline is sourced from PubChem (CID 67147340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).