(3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide

C20H22ClNO2S — CID 102525312

IUPAC(3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide
SMILESO=S1(=O)[C@@H](c2ccccc2)[C@@H](c2ccc(Cl)cc2)N1C1CCCCC1
InChIInChI=1S/C20H22ClNO2S/c21-17-13-11-15(12-14-17)19-20(16-7-3-1-4-8-16)25(23,24)22(19)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18-20H,2,5-6,9-10H2/t19-,20+/m1/s1
InChIKeyBELSXJNWNPQTKA-UXHICEINSA-N
MW375.92 g/mol
LogP5.10
Rot. Bonds3

About (3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide

(3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide (PubChem CID 102525312) has the molecular formula C20H22ClNO2S and a molecular weight of 375.92 g/mol. Its IUPAC name is (3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide.

Molecular Properties

Compound Name(3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide
PubChem CID102525312
Molecular FormulaC20H22ClNO2S
Molecular Weight375.92 g/mol
Exact Mass375.11
IUPAC Name(3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide
SMILESO=S1(=O)[C@@H](c2ccccc2)[C@@H](c2ccc(Cl)cc2)N1C1CCCCC1
InChIInChI=1S/C20H22ClNO2S/c21-17-13-11-15(12-14-17)19-20(16-7-3-1-4-8-16)25(23,24)22(19)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18-20H,2,5-6,9-10H2/t19-,20+/m1/s1
InChIKeyBELSXJNWNPQTKA-UXHICEINSA-N
XLogP5.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.92
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide with MolForge

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Related Compounds

1-(Bis(4-chlorophenyl)methyl)-3-((3,5-difluorophenyl)(methylsulfonyl)methylene)azetidine
CID 9810861
1-(4-Chlorophenyl)sulfonyl-2-phenylpiperidine
CID 46884324
1-Benzyl-4-[(4-chlorobenzyl)sulfonyl]piperazine
CID 2225570
1-(Benzenesulfonyl)-4-[(4-chlorophenyl)-phenylmethyl]piperazine
CID 25123144
2-[4-[1-(4-Chlorophenyl)ethyl]piperazin-1-yl]ethanesulfonamide
CID 72115464
3-[4-[1-(4-Chlorophenyl)ethyl]piperazin-1-yl]propane-1-sulfonamide
CID 75374970
2-[(4-Chlorobenzyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 724077
(3R,4S)-2-cyclohexyl-3-(4-methylphenyl)-4-phenylthiazetidine 1,1-dioxide
CID 10893631
(3R,4S)-2-cyclohexyl-3,4-diphenylthiazetidine 1,1-dioxide
CID 15247386
(4aS,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1lambda6,2-benzothiazine 1,1-dioxide
CID 101130674
(4aR,6S,8aR)-2-[(4-chlorophenyl)methyl]-6-phenyl-3,4,4a,5,6,8a-hexahydro-1lambda6,2-benzothiazine 1,1-dioxide
CID 101130677
(3R,4S)-2-benzyl-3,4-diphenylthiazetidine 1,1-dioxide
CID 102525311

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide?
The IUPAC name of (3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide (CID 102525312) is (3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide.
What is the SMILES notation for (3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide?
The canonical SMILES for (3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide is O=S1(=O)[C@@H](c2ccccc2)[C@@H](c2ccc(Cl)cc2)N1C1CCCCC1.
What is the InChIKey of (3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide?
The InChIKey is BELSXJNWNPQTKA-UXHICEINSA-N. The full InChI is InChI=1S/C20H22ClNO2S/c21-17-13-11-15(12-14-17)19-20(16-7-3-1-4-8-16)25(23,24)22(19)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18-20H,2,5-6,9-10H2/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide?
(3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide has a molecular weight of 375.92 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(4-chlorophenyl)-2-cyclohexyl-4-phenylthiazetidine 1,1-dioxide is sourced from PubChem (CID 102525312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).