N-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide

C27H33N5O3S — CID 57119064

IUPACN-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide
SMILESCOc1ccc2c(c1)-c1nc(Nc3ccc(NS(=O)(=O)CCN4CCCC4)cc3)ncc1CC2(C)C
InChIInChI=1S/C27H33N5O3S/c1-27(2)17-19-18-28-26(30-25(19)23-16-22(35-3)10-11-24(23)27)29-20-6-8-21(9-7-20)31-36(33,34)15-14-32-12-4-5-13-32/h6-11,16,18,31H,4-5,12-15,17H2,1-3H3,(H,28,29,30)
InChIKeyPATZWLVTZVYZDP-UHFFFAOYSA-N
MW507.66 g/mol
LogP4.57
Rot. Bonds8

About N-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide

N-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide (PubChem CID 57119064) has the molecular formula C27H33N5O3S and a molecular weight of 507.66 g/mol. Its IUPAC name is N-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide.

Molecular Properties

Compound NameN-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide
PubChem CID57119064
Molecular FormulaC27H33N5O3S
Molecular Weight507.66 g/mol
Exact Mass507.23
IUPAC NameN-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide
SMILESCOc1ccc2c(c1)-c1nc(Nc3ccc(NS(=O)(=O)CCN4CCCC4)cc3)ncc1CC2(C)C
InChIInChI=1S/C27H33N5O3S/c1-27(2)17-19-18-28-26(30-25(19)23-16-22(35-3)10-11-24(23)27)29-20-6-8-21(9-7-20)31-36(33,34)15-14-32-12-4-5-13-32/h6-11,16,18,31H,4-5,12-15,17H2,1-3H3,(H,28,29,30)
InChIKeyPATZWLVTZVYZDP-UHFFFAOYSA-N
XLogP4.57
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.66
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]ethanone
CID 57133039
9-methoxy-6,6-dimethyl-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5H-benzo[h]quinazolin-2-amine
CID 57241814
2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenoxy]ethyl 2-methylbenzenesulfonate
CID 57223703
2-methoxy-4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenol
CID 57126257
N-[3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]formamide
CID 57163912
2-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]-2,6-dimethylphenoxy]ethanol
CID 57289280
9-methoxy-6,6-dimethyl-N-[3-[2-(propan-2-ylamino)ethoxy]phenyl]-5H-benzo[h]quinazolin-2-amine
CID 57162990
3-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]benzenecarboximidamide
CID 57195545
N-[4-[2-(dimethylamino)ethoxy]phenyl]-6,6-diethyl-9-methoxy-5H-benzo[h]quinazolin-2-amine
CID 57044705
8-methoxy-N-(4-methoxyphenyl)-5,6-dihydrobenzo[h]quinazolin-2-amine
CID 18918768
N-[4-[(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)amino]phenyl]acetamide
CID 175796904
2-(3,5-dimethoxyanilino)-10-(3-pyrrolidin-1-ylpropyl)-5,7-dihydropyrimido[5,4-d][1]benzazepin-6-one
CID 59851393

Frequently Asked Questions

What is the IUPAC name of N-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide?
The IUPAC name of N-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide (CID 57119064) is N-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide.
What is the SMILES notation for N-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide?
The canonical SMILES for N-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide is COc1ccc2c(c1)-c1nc(Nc3ccc(NS(=O)(=O)CCN4CCCC4)cc3)ncc1CC2(C)C.
What is the InChIKey of N-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide?
The InChIKey is PATZWLVTZVYZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3S/c1-27(2)17-19-18-28-26(30-25(19)23-16-22(35-3)10-11-24(23)27)29-20-6-8-21(9-7-20)31-36(33,34)15-14-32-12-4-5-13-32/h6-11,16,18,31H,4-5,12-15,17H2,1-3H3,(H,28,29,30).
What are the key properties of N-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide?
N-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide has a molecular weight of 507.66 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(9-methoxy-6,6-dimethyl-5H-benzo[h]quinazolin-2-yl)amino]phenyl]-2-pyrrolidin-1-ylethanesulfonamide is sourced from PubChem (CID 57119064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).