N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide

C23H21ClN2O4S — CID 67555755

IUPACN-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide
SMILESCN1CC[C@H](Oc2cc(NS(=O)(=O)c3ccc4oc5ccccc5c4c3)ccc2Cl)C1
InChIInChI=1S/C23H21ClN2O4S/c1-26-11-10-16(14-26)29-23-12-15(6-8-20(23)24)25-31(27,28)17-7-9-22-19(13-17)18-4-2-3-5-21(18)30-22/h2-9,12-13,16,25H,10-11,14H2,1H3/t16-/m0/s1
InChIKeyZLSUVMFEGROSID-INIZCTEOSA-N
MW456.95 g/mol
LogP5.12
Rot. Bonds5

About N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide

N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide (PubChem CID 67555755) has the molecular formula C23H21ClN2O4S and a molecular weight of 456.95 g/mol. Its IUPAC name is N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide
PubChem CID67555755
Molecular FormulaC23H21ClN2O4S
Molecular Weight456.95 g/mol
Exact Mass456.09
IUPAC NameN-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide
SMILESCN1CC[C@H](Oc2cc(NS(=O)(=O)c3ccc4oc5ccccc5c4c3)ccc2Cl)C1
InChIInChI=1S/C23H21ClN2O4S/c1-26-11-10-16(14-26)29-23-12-15(6-8-20(23)24)25-31(27,28)17-7-9-22-19(13-17)18-4-2-3-5-21(18)30-22/h2-9,12-13,16,25H,10-11,14H2,1H3/t16-/m0/s1
InChIKeyZLSUVMFEGROSID-INIZCTEOSA-N
XLogP5.12
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.95
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide?
The IUPAC name of N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide (CID 67555755) is N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide.
What is the SMILES notation for N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide?
The canonical SMILES for N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide is CN1CC[C@H](Oc2cc(NS(=O)(=O)c3ccc4oc5ccccc5c4c3)ccc2Cl)C1.
What is the InChIKey of N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide?
The InChIKey is ZLSUVMFEGROSID-INIZCTEOSA-N. The full InChI is InChI=1S/C23H21ClN2O4S/c1-26-11-10-16(14-26)29-23-12-15(6-8-20(23)24)25-31(27,28)17-7-9-22-19(13-17)18-4-2-3-5-21(18)30-22/h2-9,12-13,16,25H,10-11,14H2,1H3/t16-/m0/s1.
What are the key properties of N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide?
N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide has a molecular weight of 456.95 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(3S)-1-methylpyrrolidin-3-yl]oxyphenyl]dibenzofuran-2-sulfonamide is sourced from PubChem (CID 67555755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).