N-(4-chlorophenyl)-2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide

C33H26ClN3O5S2 — CID 78581820

IUPACN-(4-chlorophenyl)-2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
SMILESO=C(COc1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C33H26ClN3O5S2/c34-17-8-10-18(11-9-17)35-23(38)15-42-20-12-6-16(7-13-20)24-25-21-14-22(28(25)43-30-29(24)44-33(41)36-30)27-26(21)31(39)37(32(27)40)19-4-2-1-3-5-19/h1-13,21-22,24-28H,14-15H2,(H,35,38)(H,36,41)
InChIKeySATSLZMYAVSFRT-UHFFFAOYSA-N
MW644.17 g/mol
LogP5.79
Rot. Bonds6

About N-(4-chlorophenyl)-2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide

N-(4-chlorophenyl)-2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide (PubChem CID 78581820) has the molecular formula C33H26ClN3O5S2 and a molecular weight of 644.17 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
PubChem CID78581820
Molecular FormulaC33H26ClN3O5S2
Molecular Weight644.17 g/mol
Exact Mass643.10
IUPAC NameN-(4-chlorophenyl)-2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
SMILESO=C(COc1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C33H26ClN3O5S2/c34-17-8-10-18(11-9-17)35-23(38)15-42-20-12-6-16(7-13-20)24-25-21-14-22(28(25)43-30-29(24)44-33(41)36-30)27-26(21)31(39)37(32(27)40)19-4-2-1-3-5-19/h1-13,21-22,24-28H,14-15H2,(H,35,38)(H,36,41)
InChIKeySATSLZMYAVSFRT-UHFFFAOYSA-N
XLogP5.79
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.17
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-(4-chlorophenyl)-2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide with MolForge

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Related Compounds

N-(4-methoxyphenyl)-2-[4-[(1R,2R,9R,10R,11S,12S,16R)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 19253313
N-(3,4-dichlorophenyl)-2-[4-[(1R,9S,11S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 43851281
2-[4-[(1R,9S,11S)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide
CID 43851516
N-(4-chlorophenyl)-2-[2-methoxy-4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 78582092
2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19252684
2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-nitrophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-phenylacetamide
CID 19252926
2-[3-[(1R,9S,11S)-14-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-chlorophenyl)acetamide
CID 43850527
2-[3-[(9S)-14-(4-chlorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 78581510
2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-bromophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-hydroxyphenyl)acetamide
CID 19252559
2-[4-[(1R,2R,9R,10R,11S,12S,16R)-14-(4-fluorophenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]-N-(4-methylphenyl)acetamide
CID 19253558
N-(4-fluorophenyl)-2-[4-[(9S)-14-(4-methylphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 78579107
N-(4-hydroxyphenyl)-2-[4-[(9S)-14-(4-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide
CID 78582204

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide (CID 78581820) is N-(4-chlorophenyl)-2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide is O=C(COc1ccc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?
The InChIKey is SATSLZMYAVSFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClN3O5S2/c34-17-8-10-18(11-9-17)35-23(38)15-42-20-12-6-16(7-13-20)24-25-21-14-22(28(25)43-30-29(24)44-33(41)36-30)27-26(21)31(39)37(32(27)40)19-4-2-1-3-5-19/h1-13,21-22,24-28H,14-15H2,(H,35,38)(H,36,41).
What are the key properties of N-(4-chlorophenyl)-2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide?
N-(4-chlorophenyl)-2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide has a molecular weight of 644.17 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[4-[(9S)-6,13,15-trioxo-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-9-yl]phenoxy]acetamide is sourced from PubChem (CID 78581820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).