4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile

C27H28Cl2N4O5S — CID 91002257

IUPAC4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCC(N3CCCC3)C(Cn3c(O)ccc3O)C2)c1
InChIInChI=1S/C27H28Cl2N4O5S/c28-20-12-21(29)14-22(13-20)38-24-4-3-18(15-30)11-25(24)39(36,37)32-10-7-23(31-8-1-2-9-31)19(16-32)17-33-26(34)5-6-27(33)35/h3-6,11-14,19,23,34-35H,1-2,7-10,16-17H2
InChIKeyNKTWVMNGFXAMHD-UHFFFAOYSA-N
MW591.52 g/mol
LogP5.05
Rot. Bonds7

About 4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile

4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile (PubChem CID 91002257) has the molecular formula C27H28Cl2N4O5S and a molecular weight of 591.52 g/mol. Its IUPAC name is 4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile
PubChem CID91002257
Molecular FormulaC27H28Cl2N4O5S
Molecular Weight591.52 g/mol
Exact Mass590.12
IUPAC Name4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCC(N3CCCC3)C(Cn3c(O)ccc3O)C2)c1
InChIInChI=1S/C27H28Cl2N4O5S/c28-20-12-21(29)14-22(13-20)38-24-4-3-18(15-30)11-25(24)39(36,37)32-10-7-23(31-8-1-2-9-31)19(16-32)17-33-26(34)5-6-27(33)35/h3-6,11-14,19,23,34-35H,1-2,7-10,16-17H2
InChIKeyNKTWVMNGFXAMHD-UHFFFAOYSA-N
XLogP5.05
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.52
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile (CID 91002257) is 4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(Oc2cc(Cl)cc(Cl)c2)c(S(=O)(=O)N2CCC(N3CCCC3)C(Cn3c(O)ccc3O)C2)c1.
What is the InChIKey of 4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is NKTWVMNGFXAMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N4O5S/c28-20-12-21(29)14-22(13-20)38-24-4-3-18(15-30)11-25(24)39(36,37)32-10-7-23(31-8-1-2-9-31)19(16-32)17-33-26(34)5-6-27(33)35/h3-6,11-14,19,23,34-35H,1-2,7-10,16-17H2.
What are the key properties of 4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile?
4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 591.52 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichlorophenoxy)-3-[3-[(2,5-dihydroxypyrrol-1-yl)methyl]-4-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 91002257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).