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

C35H32F2N6O6S — CID 169488817

IUPAC2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-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)nc3ccccc3c2=O)cc1
InChIInChI=1S/C35H32F2N6O6S/c1-49-27-10-8-26(9-11-27)43-34(40-30-5-3-2-4-29(30)35(43)46)31(18-22-16-23(36)19-24(37)17-22)39-32(44)20-41-14-15-42(21-33(41)45)50(47,48)28-12-6-25(38)7-13-28/h2-13,16-17,19,31H,14-15,18,20-21,38H2,1H3,(H,39,44)/t31-/m0/s1
InChIKeyFITQNIJOJSIEEB-HKBQPEDESA-N
MW702.74 g/mol
LogP3.19
Rot. Bonds10

About 2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-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)-4-oxoquinazolin-2-yl]ethyl]acetamide (PubChem CID 169488817) has the molecular formula C35H32F2N6O6S and a molecular weight of 702.74 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)-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)-4-oxoquinazolin-2-yl]ethyl]acetamide
PubChem CID169488817
Molecular FormulaC35H32F2N6O6S
Molecular Weight702.74 g/mol
Exact Mass702.21
IUPAC Name2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-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)nc3ccccc3c2=O)cc1
InChIInChI=1S/C35H32F2N6O6S/c1-49-27-10-8-26(9-11-27)43-34(40-30-5-3-2-4-29(30)35(43)46)31(18-22-16-23(36)19-24(37)17-22)39-32(44)20-41-14-15-42(21-33(41)45)50(47,48)28-12-6-25(38)7-13-28/h2-13,16-17,19,31H,14-15,18,20-21,38H2,1H3,(H,39,44)/t31-/m0/s1
InChIKeyFITQNIJOJSIEEB-HKBQPEDESA-N
XLogP3.19
TPSA156.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.74
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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)-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)-4-oxoquinazolin-2-yl]ethyl]acetamide (CID 169488817) is 2-[4-(4-aminophenyl)sulfonyl-2-oxopiperazin-1-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-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)-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)-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)nc3ccccc3c2=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)-4-oxoquinazolin-2-yl]ethyl]acetamide?
The InChIKey is FITQNIJOJSIEEB-HKBQPEDESA-N. The full InChI is InChI=1S/C35H32F2N6O6S/c1-49-27-10-8-26(9-11-27)43-34(40-30-5-3-2-4-29(30)35(43)46)31(18-22-16-23(36)19-24(37)17-22)39-32(44)20-41-14-15-42(21-33(41)45)50(47,48)28-12-6-25(38)7-13-28/h2-13,16-17,19,31H,14-15,18,20-21,38H2,1H3,(H,39,44)/t31-/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)-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)-4-oxoquinazolin-2-yl]ethyl]acetamide has a molecular weight of 702.74 g/mol, XLogP of 3.19, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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)-4-oxoquinazolin-2-yl]ethyl]acetamide is sourced from PubChem (CID 169488817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).