(3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide

C20H27ClN4O4S2 — CID 94659124

IUPAC(3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(S(=O)(=O)c2cccc(Cl)c2C)CC1
InChIInChI=1S/C20H27ClN4O4S2/c1-14-18(21)5-4-6-19(14)31(28,29)24-10-8-23(9-11-24)20-15(2)22-25(16(20)3)17-7-12-30(26,27)13-17/h4-6,17H,7-13H2,1-3H3/t17-/m0/s1
InChIKeyYGQFCRLIJVYNMZ-KRWDZBQOSA-N
MW487.05 g/mol
LogP2.33
Rot. Bonds4

About (3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide

(3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide (PubChem CID 94659124) has the molecular formula C20H27ClN4O4S2 and a molecular weight of 487.05 g/mol. Its IUPAC name is (3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
PubChem CID94659124
Molecular FormulaC20H27ClN4O4S2
Molecular Weight487.05 g/mol
Exact Mass486.12
IUPAC Name(3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide
SMILESCc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(S(=O)(=O)c2cccc(Cl)c2C)CC1
InChIInChI=1S/C20H27ClN4O4S2/c1-14-18(21)5-4-6-19(14)31(28,29)24-10-8-23(9-11-24)20-15(2)22-25(16(20)3)17-7-12-30(26,27)13-17/h4-6,17H,7-13H2,1-3H3/t17-/m0/s1
InChIKeyYGQFCRLIJVYNMZ-KRWDZBQOSA-N
XLogP2.33
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.05
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide?
The IUPAC name of (3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide (CID 94659124) is (3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for (3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for (3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide is Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CCN(S(=O)(=O)c2cccc(Cl)c2C)CC1.
What is the InChIKey of (3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide?
The InChIKey is YGQFCRLIJVYNMZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27ClN4O4S2/c1-14-18(21)5-4-6-19(14)31(28,29)24-10-8-23(9-11-24)20-15(2)22-25(16(20)3)17-7-12-30(26,27)13-17/h4-6,17H,7-13H2,1-3H3/t17-/m0/s1.
What are the key properties of (3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide?
(3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide has a molecular weight of 487.05 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[4-(3-chloro-2-methylphenyl)sulfonylpiperazin-1-yl]-3,5-dimethylpyrazol-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 94659124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).