4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]-N-[(5-methoxy-2-pyridinyl)methyl]benzenesulfonamide

C19H20ClF2N3O4S — CID 24936154

IUPAC4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]-N-[(5-methoxy-2-pyridinyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C19H20ClF2N3O4S/c1-29-15-5-4-14(24-11-15)12-25(17-10-19(21,22)8-9-23-18(17)26)30(27,28)16-6-2-13(20)3-7-16/h2-7,11,17H,8-10,12H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyOUILFDPQOFYYHR-QGZVFWFLSA-N
MW459.90 g/mol
LogP2.85
Rot. Bonds6

About 4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]-N-[(5-methoxy-2-pyridinyl)methyl]benzenesulfonamide

4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]-N-[(5-methoxy-2-pyridinyl)methyl]benzenesulfonamide (PubChem CID 24936154) has the molecular formula C19H20ClF2N3O4S and a molecular weight of 459.90 g/mol. Its IUPAC name is 4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]-N-[(5-methoxy-2-pyridinyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]-N-[(5-methoxy-2-pyridinyl)methyl]benzenesulfonamide
PubChem CID24936154
Molecular FormulaC19H20ClF2N3O4S
Molecular Weight459.90 g/mol
Exact Mass459.08
IUPAC Name4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]-N-[(5-methoxy-2-pyridinyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)nc1
InChIInChI=1S/C19H20ClF2N3O4S/c1-29-15-5-4-14(24-11-15)12-25(17-10-19(21,22)8-9-23-18(17)26)30(27,28)16-6-2-13(20)3-7-16/h2-7,11,17H,8-10,12H2,1H3,(H,23,26)/t17-/m1/s1
InChIKeyOUILFDPQOFYYHR-QGZVFWFLSA-N
XLogP2.85
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.90
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]-N-[(5-methoxy-2-pyridinyl)methyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]-N-[(5-methoxy-2-pyridinyl)methyl]benzenesulfonamide (CID 24936154) is 4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]-N-[(5-methoxy-2-pyridinyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]-N-[(5-methoxy-2-pyridinyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]-N-[(5-methoxy-2-pyridinyl)methyl]benzenesulfonamide is COc1ccc(CN([C@@H]2CC(F)(F)CCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)nc1.
What is the InChIKey of 4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]-N-[(5-methoxy-2-pyridinyl)methyl]benzenesulfonamide?
The InChIKey is OUILFDPQOFYYHR-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H20ClF2N3O4S/c1-29-15-5-4-14(24-11-15)12-25(17-10-19(21,22)8-9-23-18(17)26)30(27,28)16-6-2-13(20)3-7-16/h2-7,11,17H,8-10,12H2,1H3,(H,23,26)/t17-/m1/s1.
What are the key properties of 4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]-N-[(5-methoxy-2-pyridinyl)methyl]benzenesulfonamide?
4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]-N-[(5-methoxy-2-pyridinyl)methyl]benzenesulfonamide has a molecular weight of 459.90 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3R)-5,5-difluoro-2-oxoazepan-3-yl]-N-[(5-methoxy-2-pyridinyl)methyl]benzenesulfonamide is sourced from PubChem (CID 24936154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).