(3S,5R)-4-(4-chloro-2-methylphenyl)-1-(1,1-dioxothian-4-yl)-3,5-dimethylpiperidin-4-ol

C19H28ClNO3S — CID 170614438

IUPAC(3S,5R)-4-(4-chloro-2-methylphenyl)-1-(1,1-dioxothian-4-yl)-3,5-dimethylpiperidin-4-ol
SMILESCc1cc(Cl)ccc1C1(O)[C@H](C)CN(C2CCS(=O)(=O)CC2)C[C@@H]1C
InChIInChI=1S/C19H28ClNO3S/c1-13-10-16(20)4-5-18(13)19(22)14(2)11-21(12-15(19)3)17-6-8-25(23,24)9-7-17/h4-5,10,14-15,17,22H,6-9,11-12H2,1-3H3/t14-,15+,19?
InChIKeySWJXWIBHBOECIR-RTHVDDQRSA-N
MW385.96 g/mol
LogP3.00
Rot. Bonds2

About (3S,5R)-4-(4-chloro-2-methylphenyl)-1-(1,1-dioxothian-4-yl)-3,5-dimethylpiperidin-4-ol

(3S,5R)-4-(4-chloro-2-methylphenyl)-1-(1,1-dioxothian-4-yl)-3,5-dimethylpiperidin-4-ol (PubChem CID 170614438) has the molecular formula C19H28ClNO3S and a molecular weight of 385.96 g/mol. Its IUPAC name is (3S,5R)-4-(4-chloro-2-methylphenyl)-1-(1,1-dioxothian-4-yl)-3,5-dimethylpiperidin-4-ol.

Molecular Properties

Compound Name(3S,5R)-4-(4-chloro-2-methylphenyl)-1-(1,1-dioxothian-4-yl)-3,5-dimethylpiperidin-4-ol
PubChem CID170614438
Molecular FormulaC19H28ClNO3S
Molecular Weight385.96 g/mol
Exact Mass385.15
IUPAC Name(3S,5R)-4-(4-chloro-2-methylphenyl)-1-(1,1-dioxothian-4-yl)-3,5-dimethylpiperidin-4-ol
SMILESCc1cc(Cl)ccc1C1(O)[C@H](C)CN(C2CCS(=O)(=O)CC2)C[C@@H]1C
InChIInChI=1S/C19H28ClNO3S/c1-13-10-16(20)4-5-18(13)19(22)14(2)11-21(12-15(19)3)17-6-8-25(23,24)9-7-17/h4-5,10,14-15,17,22H,6-9,11-12H2,1-3H3/t14-,15+,19?
InChIKeySWJXWIBHBOECIR-RTHVDDQRSA-N
XLogP3.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.96
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-4-(4-chloro-2-methylphenyl)-1-(1,1-dioxothian-4-yl)-3,5-dimethylpiperidin-4-ol?
The IUPAC name of (3S,5R)-4-(4-chloro-2-methylphenyl)-1-(1,1-dioxothian-4-yl)-3,5-dimethylpiperidin-4-ol (CID 170614438) is (3S,5R)-4-(4-chloro-2-methylphenyl)-1-(1,1-dioxothian-4-yl)-3,5-dimethylpiperidin-4-ol.
What is the SMILES notation for (3S,5R)-4-(4-chloro-2-methylphenyl)-1-(1,1-dioxothian-4-yl)-3,5-dimethylpiperidin-4-ol?
The canonical SMILES for (3S,5R)-4-(4-chloro-2-methylphenyl)-1-(1,1-dioxothian-4-yl)-3,5-dimethylpiperidin-4-ol is Cc1cc(Cl)ccc1C1(O)[C@H](C)CN(C2CCS(=O)(=O)CC2)C[C@@H]1C.
What is the InChIKey of (3S,5R)-4-(4-chloro-2-methylphenyl)-1-(1,1-dioxothian-4-yl)-3,5-dimethylpiperidin-4-ol?
The InChIKey is SWJXWIBHBOECIR-RTHVDDQRSA-N. The full InChI is InChI=1S/C19H28ClNO3S/c1-13-10-16(20)4-5-18(13)19(22)14(2)11-21(12-15(19)3)17-6-8-25(23,24)9-7-17/h4-5,10,14-15,17,22H,6-9,11-12H2,1-3H3/t14-,15+,19?.
What are the key properties of (3S,5R)-4-(4-chloro-2-methylphenyl)-1-(1,1-dioxothian-4-yl)-3,5-dimethylpiperidin-4-ol?
(3S,5R)-4-(4-chloro-2-methylphenyl)-1-(1,1-dioxothian-4-yl)-3,5-dimethylpiperidin-4-ol has a molecular weight of 385.96 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-4-(4-chloro-2-methylphenyl)-1-(1,1-dioxothian-4-yl)-3,5-dimethylpiperidin-4-ol is sourced from PubChem (CID 170614438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).