N-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide

C27H31N5O7S — CID 53297196

IUPACN-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CC2OCCN(Cc3/c(=N/S(=O)(=O)c4ccc(C)cc4)o[n-][n+]3C(C)C)C2=O)cc1
InChIInChI=1S/C27H31N5O7S/c1-17(2)32-23(26(39-30-32)29-40(36,37)22-11-5-18(3)6-12-22)16-31-13-14-38-24(27(31)35)15-25(34)28-21-9-7-20(8-10-21)19(4)33/h5-12,17,24H,13-16H2,1-4H3,(H,28,34)/b29-26-
InChIKeyNBSKZZGIQPUZRI-WCTVFOPTSA-N
MW569.64 g/mol
LogP1.66
Rot. Bonds9

About N-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide

N-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide (PubChem CID 53297196) has the molecular formula C27H31N5O7S and a molecular weight of 569.64 g/mol. Its IUPAC name is N-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide.

Molecular Properties

Compound NameN-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide
PubChem CID53297196
Molecular FormulaC27H31N5O7S
Molecular Weight569.64 g/mol
Exact Mass569.19
IUPAC NameN-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide
SMILESCC(=O)c1ccc(NC(=O)CC2OCCN(Cc3/c(=N/S(=O)(=O)c4ccc(C)cc4)o[n-][n+]3C(C)C)C2=O)cc1
InChIInChI=1S/C27H31N5O7S/c1-17(2)32-23(26(39-30-32)29-40(36,37)22-11-5-18(3)6-12-22)16-31-13-14-38-24(27(31)35)15-25(34)28-21-9-7-20(8-10-21)19(4)33/h5-12,17,24H,13-16H2,1-4H3,(H,28,34)/b29-26-
InChIKeyNBSKZZGIQPUZRI-WCTVFOPTSA-N
XLogP1.66
TPSA153.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide?
The IUPAC name of N-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide (CID 53297196) is N-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide.
What is the SMILES notation for N-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide?
The canonical SMILES for N-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide is CC(=O)c1ccc(NC(=O)CC2OCCN(Cc3/c(=N/S(=O)(=O)c4ccc(C)cc4)o[n-][n+]3C(C)C)C2=O)cc1.
What is the InChIKey of N-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide?
The InChIKey is NBSKZZGIQPUZRI-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H31N5O7S/c1-17(2)32-23(26(39-30-32)29-40(36,37)22-11-5-18(3)6-12-22)16-31-13-14-38-24(27(31)35)15-25(34)28-21-9-7-20(8-10-21)19(4)33/h5-12,17,24H,13-16H2,1-4H3,(H,28,34)/b29-26-.
What are the key properties of N-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide?
N-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide has a molecular weight of 569.64 g/mol, XLogP of 1.66, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetylphenyl)-2-[4-[[(5Z)-5-(4-methylphenyl)sulfonylimino-3-propan-2-yl-1-oxa-3-azonia-2-azanidacyclopent-3-en-4-yl]methyl]-3-oxomorpholin-2-yl]acetamide is sourced from PubChem (CID 53297196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).