2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]acetamide

C36H34F2N6O8S2 — CID 176513972

IUPAC2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]acetamide
SMILESCOc1ccc(-n2c([C@H](Cc3cc(F)cc(F)c3)NC(=O)CN3CCN(S(=O)(=O)c4ccc(N)cc4)CC3=O)nc3cc(S(C)(=O)=O)ccc3c2=O)cc1
InChIInChI=1S/C36H34F2N6O8S2/c1-52-27-7-5-26(6-8-27)44-35(41-31-19-29(53(2,48)49)11-12-30(31)36(44)47)32(17-22-15-23(37)18-24(38)16-22)40-33(45)20-42-13-14-43(21-34(42)46)54(50,51)28-9-3-25(39)4-10-28/h3-12,15-16,18-19,32H,13-14,17,20-21,39H2,1-2H3,(H,40,45)/t32-/m0/s1
InChIKeyYKYSZUICNOCQSS-YTTGMZPUSA-N
MW780.83 g/mol
LogP2.59
Rot. Bonds11

About 2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]acetamide

2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]acetamide (PubChem CID 176513972) has the molecular formula C36H34F2N6O8S2 and a molecular weight of 780.83 g/mol. Its IUPAC name is 2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]acetamide
PubChem CID176513972
Molecular FormulaC36H34F2N6O8S2
Molecular Weight780.83 g/mol
Exact Mass780.18
IUPAC Name2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]acetamide
SMILESCOc1ccc(-n2c([C@H](Cc3cc(F)cc(F)c3)NC(=O)CN3CCN(S(=O)(=O)c4ccc(N)cc4)CC3=O)nc3cc(S(C)(=O)=O)ccc3c2=O)cc1
InChIInChI=1S/C36H34F2N6O8S2/c1-52-27-7-5-26(6-8-27)44-35(41-31-19-29(53(2,48)49)11-12-30(31)36(44)47)32(17-22-15-23(37)18-24(38)16-22)40-33(45)20-42-13-14-43(21-34(42)46)54(50,51)28-9-3-25(39)4-10-28/h3-12,15-16,18-19,32H,13-14,17,20-21,39H2,1-2H3,(H,40,45)/t32-/m0/s1
InChIKeyYKYSZUICNOCQSS-YTTGMZPUSA-N
XLogP2.59
TPSA191.07 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.83
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]acetamide?
The IUPAC name of 2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]acetamide (CID 176513972) is 2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]acetamide.
What is the SMILES notation for 2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]acetamide?
The canonical SMILES for 2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]acetamide is COc1ccc(-n2c([C@H](Cc3cc(F)cc(F)c3)NC(=O)CN3CCN(S(=O)(=O)c4ccc(N)cc4)CC3=O)nc3cc(S(C)(=O)=O)ccc3c2=O)cc1.
What is the InChIKey of 2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]acetamide?
The InChIKey is YKYSZUICNOCQSS-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H34F2N6O8S2/c1-52-27-7-5-26(6-8-27)44-35(41-31-19-29(53(2,48)49)11-12-30(31)36(44)47)32(17-22-15-23(37)18-24(38)16-22)40-33(45)20-42-13-14-43(21-34(42)46)54(50,51)28-9-3-25(39)4-10-28/h3-12,15-16,18-19,32H,13-14,17,20-21,39H2,1-2H3,(H,40,45)/t32-/m0/s1.
What are the key properties of 2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]acetamide?
2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]acetamide has a molecular weight of 780.83 g/mol, XLogP of 2.59, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]acetamide is sourced from PubChem (CID 176513972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).