3,5-dichloro-N-[2,3,4-trimethoxy-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzenesulfonamide

C21H24Cl2N2O6S — CID 122664776

IUPAC3,5-dichloro-N-[2,3,4-trimethoxy-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzenesulfonamide
SMILESCOc1cc(C2=N[C@@H](C(C)C)CO2)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c(OC)c1OC
InChIInChI=1S/C21H24Cl2N2O6S/c1-11(2)16-10-31-21(24-16)15-9-17(28-3)19(29-4)20(30-5)18(15)25-32(26,27)14-7-12(22)6-13(23)8-14/h6-9,11,16,25H,10H2,1-5H3/t16-/m1/s1
InChIKeyZMANOWPUNNKFOC-MRXNPFEDSA-N
MW503.40 g/mol
LogP4.62
Rot. Bonds8

About 3,5-dichloro-N-[2,3,4-trimethoxy-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzenesulfonamide

3,5-dichloro-N-[2,3,4-trimethoxy-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzenesulfonamide (PubChem CID 122664776) has the molecular formula C21H24Cl2N2O6S and a molecular weight of 503.40 g/mol. Its IUPAC name is 3,5-dichloro-N-[2,3,4-trimethoxy-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-dichloro-N-[2,3,4-trimethoxy-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzenesulfonamide
PubChem CID122664776
Molecular FormulaC21H24Cl2N2O6S
Molecular Weight503.40 g/mol
Exact Mass502.07
IUPAC Name3,5-dichloro-N-[2,3,4-trimethoxy-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzenesulfonamide
SMILESCOc1cc(C2=N[C@@H](C(C)C)CO2)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c(OC)c1OC
InChIInChI=1S/C21H24Cl2N2O6S/c1-11(2)16-10-31-21(24-16)15-9-17(28-3)19(29-4)20(30-5)18(15)25-32(26,27)14-7-12(22)6-13(23)8-14/h6-9,11,16,25H,10H2,1-5H3/t16-/m1/s1
InChIKeyZMANOWPUNNKFOC-MRXNPFEDSA-N
XLogP4.62
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.40
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[2,3,4-trimethoxy-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3,5-dichloro-N-[2,3,4-trimethoxy-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzenesulfonamide (CID 122664776) is 3,5-dichloro-N-[2,3,4-trimethoxy-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3,5-dichloro-N-[2,3,4-trimethoxy-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3,5-dichloro-N-[2,3,4-trimethoxy-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzenesulfonamide is COc1cc(C2=N[C@@H](C(C)C)CO2)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)c(OC)c1OC.
What is the InChIKey of 3,5-dichloro-N-[2,3,4-trimethoxy-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzenesulfonamide?
The InChIKey is ZMANOWPUNNKFOC-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24Cl2N2O6S/c1-11(2)16-10-31-21(24-16)15-9-17(28-3)19(29-4)20(30-5)18(15)25-32(26,27)14-7-12(22)6-13(23)8-14/h6-9,11,16,25H,10H2,1-5H3/t16-/m1/s1.
What are the key properties of 3,5-dichloro-N-[2,3,4-trimethoxy-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzenesulfonamide?
3,5-dichloro-N-[2,3,4-trimethoxy-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzenesulfonamide has a molecular weight of 503.40 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[2,3,4-trimethoxy-6-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 122664776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).