(2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine

C19H28ClNO2S — CID 45258802

IUPAC(2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]([C@@H](C)Cl)[C@@H]2C2CCCCC2)cc1
InChIInChI=1S/C19H28ClNO2S/c1-14-8-10-17(11-9-14)24(22,23)21-13-12-18(15(2)20)19(21)16-6-4-3-5-7-16/h8-11,15-16,18-19H,3-7,12-13H2,1-2H3/t15-,18+,19+/m1/s1
InChIKeyRCARIDPWYFRQAS-MNEFBYGVSA-N
MW369.96 g/mol
LogP4.58
Rot. Bonds4

About (2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine

(2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 45258802) has the molecular formula C19H28ClNO2S and a molecular weight of 369.96 g/mol. Its IUPAC name is (2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID45258802
Molecular FormulaC19H28ClNO2S
Molecular Weight369.96 g/mol
Exact Mass369.15
IUPAC Name(2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]([C@@H](C)Cl)[C@@H]2C2CCCCC2)cc1
InChIInChI=1S/C19H28ClNO2S/c1-14-8-10-17(11-9-14)24(22,23)21-13-12-18(15(2)20)19(21)16-6-4-3-5-7-16/h8-11,15-16,18-19H,3-7,12-13H2,1-2H3/t15-,18+,19+/m1/s1
InChIKeyRCARIDPWYFRQAS-MNEFBYGVSA-N
XLogP4.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.96
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

7-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 72807316
2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 151276711
(7aR,11aR)-1,4,7-tris-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[b][1,4,7]triazonine
CID 101249934
(2S)-2-[(1S)-1-iodoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101191700
2-(4-methylphenyl)-1-(4-propan-2-ylphenyl)sulfonylazepane
CID 53096219
(3aS,7aS)-4-iodo-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 162402882
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
(7aR,11aR)-1,7-bis-(4-methylphenyl)sulfonyl-2,3,5,6,7a,8,9,10,11,11a-decahydrobenzo[e][1,4,7]oxadiazonine
CID 101249935
(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
(2S)-1-(4-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95078895
5-cyclohexyl-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carbaldehyde
CID 102055855
ethane;(2S)-2-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 156877690

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of (2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine (CID 45258802) is (2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2CC[C@@H]([C@@H](C)Cl)[C@@H]2C2CCCCC2)cc1.
What is the InChIKey of (2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is RCARIDPWYFRQAS-MNEFBYGVSA-N. The full InChI is InChI=1S/C19H28ClNO2S/c1-14-8-10-17(11-9-14)24(22,23)21-13-12-18(15(2)20)19(21)16-6-4-3-5-7-16/h8-11,15-16,18-19H,3-7,12-13H2,1-2H3/t15-,18+,19+/m1/s1.
What are the key properties of (2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine?
(2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 369.96 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(1R)-1-chloroethyl]-2-cyclohexyl-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 45258802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).