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

C35H29ClF2N6O8S — CID 176514021

IUPACN-[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)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(Cl)ccc3c2=O)cc1
InChIInChI=1S/C35H29ClF2N6O8S/c1-52-27-7-3-25(4-8-27)43-34(40-30-17-22(36)2-11-29(30)35(43)47)31(16-21-14-23(37)18-24(38)15-21)39-32(45)19-41-12-13-42(20-33(41)46)53(50,51)28-9-5-26(6-10-28)44(48)49/h2-11,14-15,17-18,31H,12-13,16,19-20H2,1H3,(H,39,45)/t31-/m0/s1
InChIKeySXTQQNKZLJOIRZ-HKBQPEDESA-N
MW767.17 g/mol
LogP4.17
Rot. Bonds11

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

N-[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide (PubChem CID 176514021) has the molecular formula C35H29ClF2N6O8S and a molecular weight of 767.17 g/mol. Its IUPAC name is N-[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide
PubChem CID176514021
Molecular FormulaC35H29ClF2N6O8S
Molecular Weight767.17 g/mol
Exact Mass766.14
IUPAC NameN-[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)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(Cl)ccc3c2=O)cc1
InChIInChI=1S/C35H29ClF2N6O8S/c1-52-27-7-3-25(4-8-27)43-34(40-30-17-22(36)2-11-29(30)35(43)47)31(16-21-14-23(37)18-24(38)15-21)39-32(45)19-41-12-13-42(20-33(41)46)53(50,51)28-9-5-26(6-10-28)44(48)49/h2-11,14-15,17-18,31H,12-13,16,19-20H2,1H3,(H,39,45)/t31-/m0/s1
InChIKeySXTQQNKZLJOIRZ-HKBQPEDESA-N
XLogP4.17
TPSA174.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500767.17
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide?
The IUPAC name of N-[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide (CID 176514021) is N-[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)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(Cl)ccc3c2=O)cc1.
What is the InChIKey of N-[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide?
The InChIKey is SXTQQNKZLJOIRZ-HKBQPEDESA-N. The full InChI is InChI=1S/C35H29ClF2N6O8S/c1-52-27-7-3-25(4-8-27)43-34(40-30-17-22(36)2-11-29(30)35(43)47)31(16-21-14-23(37)18-24(38)15-21)39-32(45)19-41-12-13-42(20-33(41)46)53(50,51)28-9-5-26(6-10-28)44(48)49/h2-11,14-15,17-18,31H,12-13,16,19-20H2,1H3,(H,39,45)/t31-/m0/s1.
What are the key properties of N-[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide?
N-[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide has a molecular weight of 767.17 g/mol, XLogP of 4.17, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]-2-(3,5-difluorophenyl)ethyl]-2-[4-(4-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]acetamide is sourced from PubChem (CID 176514021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).