N-[1-(benzenesulfonyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]quinazolin-4-amine

C32H28Cl2N4O2S — CID 118916042

IUPACN-[1-(benzenesulfonyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]quinazolin-4-amine
SMILESO=S(=O)(c1ccccc1)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C32H28Cl2N4O2S/c33-25-11-6-22(7-12-25)31(23-8-13-26(34)14-9-23)24-10-15-30-29(20-24)32(36-21-35-30)37-27-16-18-38(19-17-27)41(39,40)28-4-2-1-3-5-28/h1-15,20-21,27,31H,16-19H2,(H,35,36,37)
InChIKeyYWNOCVUBSAREDY-UHFFFAOYSA-N
MW603.58 g/mol
LogP7.38
Rot. Bonds7

About N-[1-(benzenesulfonyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]quinazolin-4-amine

N-[1-(benzenesulfonyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]quinazolin-4-amine (PubChem CID 118916042) has the molecular formula C32H28Cl2N4O2S and a molecular weight of 603.58 g/mol. Its IUPAC name is N-[1-(benzenesulfonyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[1-(benzenesulfonyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]quinazolin-4-amine
PubChem CID118916042
Molecular FormulaC32H28Cl2N4O2S
Molecular Weight603.58 g/mol
Exact Mass602.13
IUPAC NameN-[1-(benzenesulfonyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]quinazolin-4-amine
SMILESO=S(=O)(c1ccccc1)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C32H28Cl2N4O2S/c33-25-11-6-22(7-12-25)31(23-8-13-26(34)14-9-23)24-10-15-30-29(20-24)32(36-21-35-30)37-27-16-18-38(19-17-27)41(39,40)28-4-2-1-3-5-28/h1-15,20-21,27,31H,16-19H2,(H,35,36,37)
InChIKeyYWNOCVUBSAREDY-UHFFFAOYSA-N
XLogP7.38
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.58
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]quinazolin-4-amine?
The IUPAC name of N-[1-(benzenesulfonyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]quinazolin-4-amine (CID 118916042) is N-[1-(benzenesulfonyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]quinazolin-4-amine.
What is the SMILES notation for N-[1-(benzenesulfonyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]quinazolin-4-amine?
The canonical SMILES for N-[1-(benzenesulfonyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]quinazolin-4-amine is O=S(=O)(c1ccccc1)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of N-[1-(benzenesulfonyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]quinazolin-4-amine?
The InChIKey is YWNOCVUBSAREDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N4O2S/c33-25-11-6-22(7-12-25)31(23-8-13-26(34)14-9-23)24-10-15-30-29(20-24)32(36-21-35-30)37-27-16-18-38(19-17-27)41(39,40)28-4-2-1-3-5-28/h1-15,20-21,27,31H,16-19H2,(H,35,36,37).
What are the key properties of N-[1-(benzenesulfonyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]quinazolin-4-amine?
N-[1-(benzenesulfonyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]quinazolin-4-amine has a molecular weight of 603.58 g/mol, XLogP of 7.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonyl)piperidin-4-yl]-6-[bis(4-chlorophenyl)methyl]quinazolin-4-amine is sourced from PubChem (CID 118916042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).