N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide

C35H37N5O3S — CID 10031616

IUPACN-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CNC(=O)CC3c4ccccc4N=C(N4CCCCC4)N3c3ccccc3)cc2)cc1
InChIInChI=1S/C35H37N5O3S/c1-26-14-20-30(21-15-26)44(42,43)38-28-18-16-27(17-19-28)25-36-34(41)24-33-31-12-6-7-13-32(31)37-35(39-22-8-3-9-23-39)40(33)29-10-4-2-5-11-29/h2,4-7,10-21,33,38H,3,8-9,22-25H2,1H3,(H,36,41)
InChIKeyTWRWYNXGPAASHN-UHFFFAOYSA-N
MW607.78 g/mol
LogP6.54
Rot. Bonds8

About N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide

N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide (PubChem CID 10031616) has the molecular formula C35H37N5O3S and a molecular weight of 607.78 g/mol. Its IUPAC name is N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide.

Molecular Properties

Compound NameN-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide
PubChem CID10031616
Molecular FormulaC35H37N5O3S
Molecular Weight607.78 g/mol
Exact Mass607.26
IUPAC NameN-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(CNC(=O)CC3c4ccccc4N=C(N4CCCCC4)N3c3ccccc3)cc2)cc1
InChIInChI=1S/C35H37N5O3S/c1-26-14-20-30(21-15-26)44(42,43)38-28-18-16-27(17-19-28)25-36-34(41)24-33-31-12-6-7-13-32(31)37-35(39-22-8-3-9-23-39)40(33)29-10-4-2-5-11-29/h2,4-7,10-21,33,38H,3,8-9,22-25H2,1H3,(H,36,41)
InChIKeyTWRWYNXGPAASHN-UHFFFAOYSA-N
XLogP6.54
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.78
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 135401968
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CID 9980573
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CID 10416322
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CID 11964508
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CID 16048644
CID 16048644
CID 23661603
CID 23661603
CID 44567628
CID 44567628
CID 44568141
CID 44568141
CID 44416787
CID 44416787
CID 44568140
CID 44568140
CID 23627458
CID 23627458
CID 46224946
CID 46224946

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide?
The IUPAC name of N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide (CID 10031616) is N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide.
What is the SMILES notation for N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide?
The canonical SMILES for N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide is Cc1ccc(S(=O)(=O)Nc2ccc(CNC(=O)CC3c4ccccc4N=C(N4CCCCC4)N3c3ccccc3)cc2)cc1.
What is the InChIKey of N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide?
The InChIKey is TWRWYNXGPAASHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37N5O3S/c1-26-14-20-30(21-15-26)44(42,43)38-28-18-16-27(17-19-28)25-36-34(41)24-33-31-12-6-7-13-32(31)37-35(39-22-8-3-9-23-39)40(33)29-10-4-2-5-11-29/h2,4-7,10-21,33,38H,3,8-9,22-25H2,1H3,(H,36,41).
What are the key properties of N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide?
N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide has a molecular weight of 607.78 g/mol, XLogP of 6.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-2-(3-phenyl-2-piperidin-1-yl-4H-quinazolin-4-yl)acetamide is sourced from PubChem (CID 10031616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).