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

C36H32F2N6O10S2 — CID 176513925

IUPACN-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide
SMILESCOc1ccc(-n2c([C@H](Cc3cc(F)cc(F)c3)NC(=O)CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3=O)nc3cc(S(C)(=O)=O)ccc3c2=O)cc1
InChIInChI=1S/C36H32F2N6O10S2/c1-54-27-7-3-25(4-8-27)43-35(40-31-19-29(55(2,50)51)11-12-30(31)36(43)47)32(17-22-15-23(37)18-24(38)16-22)39-33(45)20-41-13-14-42(21-34(41)46)56(52,53)28-9-5-26(6-10-28)44(48)49/h3-12,15-16,18-19,32H,13-14,17,20-21H2,1-2H3,(H,39,45)/t32-/m0/s1
InChIKeyHUXFVOVBFCBJRL-YTTGMZPUSA-N
MW810.81 g/mol
LogP2.92
Rot. Bonds12

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

N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide (PubChem CID 176513925) has the molecular formula C36H32F2N6O10S2 and a molecular weight of 810.81 g/mol. Its IUPAC name is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide
PubChem CID176513925
Molecular FormulaC36H32F2N6O10S2
Molecular Weight810.81 g/mol
Exact Mass810.16
IUPAC NameN-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide
SMILESCOc1ccc(-n2c([C@H](Cc3cc(F)cc(F)c3)NC(=O)CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3=O)nc3cc(S(C)(=O)=O)ccc3c2=O)cc1
InChIInChI=1S/C36H32F2N6O10S2/c1-54-27-7-3-25(4-8-27)43-35(40-31-19-29(55(2,50)51)11-12-30(31)36(43)47)32(17-22-15-23(37)18-24(38)16-22)39-33(45)20-41-13-14-42(21-34(41)46)56(52,53)28-9-5-26(6-10-28)44(48)49/h3-12,15-16,18-19,32H,13-14,17,20-21H2,1-2H3,(H,39,45)/t32-/m0/s1
InChIKeyHUXFVOVBFCBJRL-YTTGMZPUSA-N
XLogP2.92
TPSA208.19 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.81
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide?
The IUPAC name of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide (CID 176513925) is N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide is COc1ccc(-n2c([C@H](Cc3cc(F)cc(F)c3)NC(=O)CN3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3=O)nc3cc(S(C)(=O)=O)ccc3c2=O)cc1.
What is the InChIKey of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide?
The InChIKey is HUXFVOVBFCBJRL-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H32F2N6O10S2/c1-54-27-7-3-25(4-8-27)43-35(40-31-19-29(55(2,50)51)11-12-30(31)36(43)47)32(17-22-15-23(37)18-24(38)16-22)39-33(45)20-41-13-14-42(21-34(41)46)56(52,53)28-9-5-26(6-10-28)44(48)49/h3-12,15-16,18-19,32H,13-14,17,20-21H2,1-2H3,(H,39,45)/t32-/m0/s1.
What are the key properties of N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide?
N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide has a molecular weight of 810.81 g/mol, XLogP of 2.92, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(4-methoxyphenyl)-7-methylsulfonyl-4-oxoquinazolin-2-yl]ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide is sourced from PubChem (CID 176513925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).