(3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide

C23H30N2O5S2 — CID 39775554

IUPAC(3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide
SMILESCOc1cc(C)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccccc3)CC2)cc1C
InChIInChI=1S/C23H30N2O5S2/c1-17-14-22(18(2)13-21(17)30-3)32(28,29)23-16-31(26,27)15-20(23)25-11-9-24(10-12-25)19-7-5-4-6-8-19/h4-8,13-14,20,23H,9-12,15-16H2,1-3H3/t20-,23-/m0/s1
InChIKeyRICMGERDKYJJTG-REWPJTCUSA-N
MW478.64 g/mol
LogP2.07
Rot. Bonds5

About (3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide

(3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide (PubChem CID 39775554) has the molecular formula C23H30N2O5S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is (3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide
PubChem CID39775554
Molecular FormulaC23H30N2O5S2
Molecular Weight478.64 g/mol
Exact Mass478.16
IUPAC Name(3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide
SMILESCOc1cc(C)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccccc3)CC2)cc1C
InChIInChI=1S/C23H30N2O5S2/c1-17-14-22(18(2)13-21(17)30-3)32(28,29)23-16-31(26,27)15-20(23)25-11-9-24(10-12-25)19-7-5-4-6-8-19/h4-8,13-14,20,23H,9-12,15-16H2,1-3H3/t20-,23-/m0/s1
InChIKeyRICMGERDKYJJTG-REWPJTCUSA-N
XLogP2.07
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.64
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide (CID 39775554) is (3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide is COc1cc(C)c(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2N2CCN(c3ccccc3)CC2)cc1C.
What is the InChIKey of (3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide?
The InChIKey is RICMGERDKYJJTG-REWPJTCUSA-N. The full InChI is InChI=1S/C23H30N2O5S2/c1-17-14-22(18(2)13-21(17)30-3)32(28,29)23-16-31(26,27)15-20(23)25-11-9-24(10-12-25)19-7-5-4-6-8-19/h4-8,13-14,20,23H,9-12,15-16H2,1-3H3/t20-,23-/m0/s1.
What are the key properties of (3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide?
(3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide has a molecular weight of 478.64 g/mol, XLogP of 2.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-methoxy-2,5-dimethylphenyl)sulfonyl-4-(4-phenylpiperazin-1-yl)thiolane 1,1-dioxide is sourced from PubChem (CID 39775554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).