(2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole

C20H22N2O2S — CID 11588419

IUPAC(2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3CCCCC3=N[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C20H22N2O2S/c1-15-11-13-17(14-12-15)25(23,24)22-19-10-6-5-9-18(19)21-20(22)16-7-3-2-4-8-16/h2-4,7-8,11-14,19-20H,5-6,9-10H2,1H3/t19-,20+/m1/s1
InChIKeyWVYQVIBTBKEBST-UXHICEINSA-N
MW354.48 g/mol
LogP4.08
Rot. Bonds3

About (2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole

(2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole (PubChem CID 11588419) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is (2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole.

Molecular Properties

Compound Name(2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole
PubChem CID11588419
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name(2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole
SMILESCc1ccc(S(=O)(=O)N2[C@@H]3CCCCC3=N[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C20H22N2O2S/c1-15-11-13-17(14-12-15)25(23,24)22-19-10-6-5-9-18(19)21-20(22)16-7-3-2-4-8-16/h2-4,7-8,11-14,19-20H,5-6,9-10H2,1H3/t19-,20+/m1/s1
InChIKeyWVYQVIBTBKEBST-UXHICEINSA-N
XLogP4.08
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(4-methylphenyl)sulfonyl-2-phenylazetidine
CID 16731480
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319
[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidin-2-yl]methanol
CID 11336503
(3S,3aR)-2-(4-methylphenyl)sulfonyl-3-propan-2-yl-3,3a,4,5,6,7-hexahydroindazole
CID 767102
(2R)-1-(4-methylphenyl)sulfonyl-2-phenyl-4-propan-2-yl-2,3-dihydropyrrole
CID 12023220
(2S,5R)-2-ethenyl-1-(4-methylphenyl)sulfonyl-5-phenylpyrrolidine
CID 162399176
trimethyl-[(2R,3S)-1-(4-methylphenyl)sulfonyl-3-phenylaziridin-2-yl]silane
CID 15500792
(2R,4R)-3-(4-methylphenyl)sulfonyl-2,4-diphenyl-1,3-oxazolidine
CID 102473250
1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidin-3-one
CID 86002564
2-(4-methylphenyl)sulfonyl-3-phenyl-1,2-thiazolidine
CID 86224665
(1R,3R)-1-methyl-2-(4-methylphenyl)sulfonyl-3-phenyl-3,4-dihydro-1H-isoquinoline
CID 15425714
(3S,5R)-4-(4-methylphenyl)sulfonyl-3-phenyl-5-propan-2-ylmorpholine
CID 134953438

Frequently Asked Questions

What is the IUPAC name of (2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole?
The IUPAC name of (2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole (CID 11588419) is (2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole.
What is the SMILES notation for (2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole?
The canonical SMILES for (2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole is Cc1ccc(S(=O)(=O)N2[C@@H]3CCCCC3=N[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole?
The InChIKey is WVYQVIBTBKEBST-UXHICEINSA-N. The full InChI is InChI=1S/C20H22N2O2S/c1-15-11-13-17(14-12-15)25(23,24)22-19-10-6-5-9-18(19)21-20(22)16-7-3-2-4-8-16/h2-4,7-8,11-14,19-20H,5-6,9-10H2,1H3/t19-,20+/m1/s1.
What are the key properties of (2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole?
(2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole has a molecular weight of 354.48 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR)-3-(4-methylphenyl)sulfonyl-2-phenyl-2,3a,4,5,6,7-hexahydrobenzimidazole is sourced from PubChem (CID 11588419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).