N-[4-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

C36H36ClN5O3S — CID 167777332

IUPACN-[4-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4nc(-c5ccccc5)c5cc(Cl)ccc5n4)CC3)cc2)c(C)c1C
InChIInChI=1S/C36H36ClN5O3S/c1-22-23(2)25(4)34(26(5)24(22)3)46(44,45)40-30-14-11-28(12-15-30)35(43)41-17-19-42(20-18-41)36-38-32-16-13-29(37)21-31(32)33(39-36)27-9-7-6-8-10-27/h6-16,21,40H,17-20H2,1-5H3
InChIKeyZPDRJCJHLXJTMO-UHFFFAOYSA-N
MW654.24 g/mol
LogP7.26
Rot. Bonds6

About N-[4-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide

N-[4-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (PubChem CID 167777332) has the molecular formula C36H36ClN5O3S and a molecular weight of 654.24 g/mol. Its IUPAC name is N-[4-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
PubChem CID167777332
Molecular FormulaC36H36ClN5O3S
Molecular Weight654.24 g/mol
Exact Mass653.22
IUPAC NameN-[4-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
SMILESCc1c(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4nc(-c5ccccc5)c5cc(Cl)ccc5n4)CC3)cc2)c(C)c1C
InChIInChI=1S/C36H36ClN5O3S/c1-22-23(2)25(4)34(26(5)24(22)3)46(44,45)40-30-14-11-28(12-15-30)35(43)41-17-19-42(20-18-41)36-38-32-16-13-29(37)21-31(32)33(39-36)27-9-7-6-8-10-27/h6-16,21,40H,17-20H2,1-5H3
InChIKeyZPDRJCJHLXJTMO-UHFFFAOYSA-N
XLogP7.26
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.24
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The IUPAC name of N-[4-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide (CID 167777332) is N-[4-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is Cc1c(C)c(C)c(S(=O)(=O)Nc2ccc(C(=O)N3CCN(c4nc(-c5ccccc5)c5cc(Cl)ccc5n4)CC3)cc2)c(C)c1C.
What is the InChIKey of N-[4-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
The InChIKey is ZPDRJCJHLXJTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN5O3S/c1-22-23(2)25(4)34(26(5)24(22)3)46(44,45)40-30-14-11-28(12-15-30)35(43)41-17-19-42(20-18-41)36-38-32-16-13-29(37)21-31(32)33(39-36)27-9-7-6-8-10-27/h6-16,21,40H,17-20H2,1-5H3.
What are the key properties of N-[4-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide?
N-[4-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide has a molecular weight of 654.24 g/mol, XLogP of 7.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazine-1-carbonyl]phenyl]-2,3,4,5,6-pentamethylbenzenesulfonamide is sourced from PubChem (CID 167777332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).