2-[4-[4-[methyl(methylsulfonyl)amino]phenyl]spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride

C23H27ClN2O5S — CID 69252509

IUPAC2-[4-[4-[methyl(methylsulfonyl)amino]phenyl]spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride
SMILESCN(c1ccc(C2=CC3(CCN(CC(=O)O)CC3)Oc3ccccc32)cc1)S(C)(=O)=O.Cl
InChIInChI=1S/C23H26N2O5S.ClH/c1-24(31(2,28)29)18-9-7-17(8-10-18)20-15-23(30-21-6-4-3-5-19(20)21)11-13-25(14-12-23)16-22(26)27;/h3-10,15H,11-14,16H2,1-2H3,(H,26,27);1H
InChIKeyQPPZNWOXNWYUKM-UHFFFAOYSA-N
MW479.00 g/mol
LogP3.25
Rot. Bonds5

About 2-[4-[4-[methyl(methylsulfonyl)amino]phenyl]spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride

2-[4-[4-[methyl(methylsulfonyl)amino]phenyl]spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride (PubChem CID 69252509) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is 2-[4-[4-[methyl(methylsulfonyl)amino]phenyl]spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-[4-[methyl(methylsulfonyl)amino]phenyl]spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride
PubChem CID69252509
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Name2-[4-[4-[methyl(methylsulfonyl)amino]phenyl]spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride
SMILESCN(c1ccc(C2=CC3(CCN(CC(=O)O)CC3)Oc3ccccc32)cc1)S(C)(=O)=O.Cl
InChIInChI=1S/C23H26N2O5S.ClH/c1-24(31(2,28)29)18-9-7-17(8-10-18)20-15-23(30-21-6-4-3-5-19(20)21)11-13-25(14-12-23)16-22(26)27;/h3-10,15H,11-14,16H2,1-2H3,(H,26,27);1H
InChIKeyQPPZNWOXNWYUKM-UHFFFAOYSA-N
XLogP3.25
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[methyl(methylsulfonyl)amino]phenyl]spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[4-[4-[methyl(methylsulfonyl)amino]phenyl]spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride (CID 69252509) is 2-[4-[4-[methyl(methylsulfonyl)amino]phenyl]spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[4-[4-[methyl(methylsulfonyl)amino]phenyl]spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[4-[4-[methyl(methylsulfonyl)amino]phenyl]spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride is CN(c1ccc(C2=CC3(CCN(CC(=O)O)CC3)Oc3ccccc32)cc1)S(C)(=O)=O.Cl.
What is the InChIKey of 2-[4-[4-[methyl(methylsulfonyl)amino]phenyl]spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride?
The InChIKey is QPPZNWOXNWYUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O5S.ClH/c1-24(31(2,28)29)18-9-7-17(8-10-18)20-15-23(30-21-6-4-3-5-19(20)21)11-13-25(14-12-23)16-22(26)27;/h3-10,15H,11-14,16H2,1-2H3,(H,26,27);1H.
What are the key properties of 2-[4-[4-[methyl(methylsulfonyl)amino]phenyl]spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride?
2-[4-[4-[methyl(methylsulfonyl)amino]phenyl]spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride has a molecular weight of 479.00 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[methyl(methylsulfonyl)amino]phenyl]spiro[chromene-2,4'-piperidine]-1'-yl]acetic acid;hydrochloride is sourced from PubChem (CID 69252509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).