(2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide

C23H30FN3O5S — CID 171096577

IUPAC(2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide
SMILESCOCc1cc(C)cc2c1S(=O)(=O)N([C@H](C(=O)NN)C(C)c1c(F)ccc(C)c1C)CCO2
InChIInChI=1S/C23H30FN3O5S/c1-13-10-17(12-31-5)22-19(11-13)32-9-8-27(33(22,29)30)21(23(28)26-25)16(4)20-15(3)14(2)6-7-18(20)24/h6-7,10-11,16,21H,8-9,12,25H2,1-5H3,(H,26,28)/t16?,21-/m0/s1
InChIKeyURTLALQZXNIWOH-MRNPHLECSA-N
MW479.57 g/mol
LogP2.44
Rot. Bonds6

About (2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide

(2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide (PubChem CID 171096577) has the molecular formula C23H30FN3O5S and a molecular weight of 479.57 g/mol. Its IUPAC name is (2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide.

Molecular Properties

Compound Name(2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide
PubChem CID171096577
Molecular FormulaC23H30FN3O5S
Molecular Weight479.57 g/mol
Exact Mass479.19
IUPAC Name(2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide
SMILESCOCc1cc(C)cc2c1S(=O)(=O)N([C@H](C(=O)NN)C(C)c1c(F)ccc(C)c1C)CCO2
InChIInChI=1S/C23H30FN3O5S/c1-13-10-17(12-31-5)22-19(11-13)32-9-8-27(33(22,29)30)21(23(28)26-25)16(4)20-15(3)14(2)6-7-18(20)24/h6-7,10-11,16,21H,8-9,12,25H2,1-5H3,(H,26,28)/t16?,21-/m0/s1
InChIKeyURTLALQZXNIWOH-MRNPHLECSA-N
XLogP2.44
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide?
The IUPAC name of (2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide (CID 171096577) is (2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide.
What is the SMILES notation for (2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide?
The canonical SMILES for (2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide is COCc1cc(C)cc2c1S(=O)(=O)N([C@H](C(=O)NN)C(C)c1c(F)ccc(C)c1C)CCO2.
What is the InChIKey of (2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide?
The InChIKey is URTLALQZXNIWOH-MRNPHLECSA-N. The full InChI is InChI=1S/C23H30FN3O5S/c1-13-10-17(12-31-5)22-19(11-13)32-9-8-27(33(22,29)30)21(23(28)26-25)16(4)20-15(3)14(2)6-7-18(20)24/h6-7,10-11,16,21H,8-9,12,25H2,1-5H3,(H,26,28)/t16?,21-/m0/s1.
What are the key properties of (2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide?
(2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide has a molecular weight of 479.57 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(6-fluoro-2,3-dimethylphenyl)-2-[9-(methoxymethyl)-7-methyl-1,1-dioxo-3,4-dihydro-5,1λ6,2-benzoxathiazepin-2-yl]butanehydrazide is sourced from PubChem (CID 171096577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).