6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]

C31H37NO3S — CID 172738250

IUPAC6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccc5)cc4)ccc3O2)CC1
InChIInChI=1S/C31H37NO3S/c1-30(2,3)32-19-17-31(18-20-32)16-15-28-21-27(13-14-29(28)35-31)26-11-9-25(10-12-26)23-36(33,34)22-24-7-5-4-6-8-24/h4-14,21H,15-20,22-23H2,1-3H3
InChIKeyISWCBDDWYVYGDV-UHFFFAOYSA-N
MW503.71 g/mol
LogP6.43
Rot. Bonds5

About 6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]

6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine] (PubChem CID 172738250) has the molecular formula C31H37NO3S and a molecular weight of 503.71 g/mol. Its IUPAC name is 6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine].

Molecular Properties

Compound Name6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
PubChem CID172738250
Molecular FormulaC31H37NO3S
Molecular Weight503.71 g/mol
Exact Mass503.25
IUPAC Name6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]
SMILESCC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccc5)cc4)ccc3O2)CC1
InChIInChI=1S/C31H37NO3S/c1-30(2,3)32-19-17-31(18-20-32)16-15-28-21-27(13-14-29(28)35-31)26-11-9-25(10-12-26)23-36(33,34)22-24-7-5-4-6-8-24/h4-14,21H,15-20,22-23H2,1-3H3
InChIKeyISWCBDDWYVYGDV-UHFFFAOYSA-N
XLogP6.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.71
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]?
The IUPAC name of 6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine] (CID 172738250) is 6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine].
What is the SMILES notation for 6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]?
The canonical SMILES for 6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine] is CC(C)(C)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5ccccc5)cc4)ccc3O2)CC1.
What is the InChIKey of 6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]?
The InChIKey is ISWCBDDWYVYGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO3S/c1-30(2,3)32-19-17-31(18-20-32)16-15-28-21-27(13-14-29(28)35-31)26-11-9-25(10-12-26)23-36(33,34)22-24-7-5-4-6-8-24/h4-14,21H,15-20,22-23H2,1-3H3.
What are the key properties of 6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine]?
6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine] has a molecular weight of 503.71 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(benzylsulfonylmethyl)phenyl]-1'-tert-butylspiro[3,4-dihydrochromene-2,4'-piperidine] is sourced from PubChem (CID 172738250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).