4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]-N-(2-hydroxyethyl)benzenesulfonamide

C35H33Cl2N5O4S — CID 118916110

IUPAC4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)NCCO)cc1)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C35H33Cl2N5O4S/c36-27-8-1-23(2-9-27)33(24-3-10-28(37)11-4-24)26-7-14-32-31(21-26)34(39-22-38-32)41-29-15-18-42(19-16-29)35(44)25-5-12-30(13-6-25)47(45,46)40-17-20-43/h1-14,21-22,29,33,40,43H,15-20H2,(H,38,39,41)
InChIKeyJCKCOPHONJRQBN-UHFFFAOYSA-N
MW690.65 g/mol
LogP6.10
Rot. Bonds10

About 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]-N-(2-hydroxyethyl)benzenesulfonamide

4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 118916110) has the molecular formula C35H33Cl2N5O4S and a molecular weight of 690.65 g/mol. Its IUPAC name is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID118916110
Molecular FormulaC35H33Cl2N5O4S
Molecular Weight690.65 g/mol
Exact Mass689.16
IUPAC Name4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESO=C(c1ccc(S(=O)(=O)NCCO)cc1)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C35H33Cl2N5O4S/c36-27-8-1-23(2-9-27)33(24-3-10-28(37)11-4-24)26-7-14-32-31(21-26)34(39-22-38-32)41-29-15-18-42(19-16-29)35(44)25-5-12-30(13-6-25)47(45,46)40-17-20-43/h1-14,21-22,29,33,40,43H,15-20H2,(H,38,39,41)
InChIKeyJCKCOPHONJRQBN-UHFFFAOYSA-N
XLogP6.10
TPSA124.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.65
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]-N-(2-hydroxyethyl)benzenesulfonamide (CID 118916110) is 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]-N-(2-hydroxyethyl)benzenesulfonamide is O=C(c1ccc(S(=O)(=O)NCCO)cc1)N1CCC(Nc2ncnc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is JCKCOPHONJRQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2N5O4S/c36-27-8-1-23(2-9-27)33(24-3-10-28(37)11-4-24)26-7-14-32-31(21-26)34(39-22-38-32)41-29-15-18-42(19-16-29)35(44)25-5-12-30(13-6-25)47(45,46)40-17-20-43/h1-14,21-22,29,33,40,43H,15-20H2,(H,38,39,41).
What are the key properties of 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]-N-(2-hydroxyethyl)benzenesulfonamide?
4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 690.65 g/mol, XLogP of 6.10, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[6-[bis(4-chlorophenyl)methyl]quinazolin-4-yl]amino]piperidine-1-carbonyl]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 118916110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).