N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]ethenesulfonamide

C28H22N6O2S — CID 22122585

IUPACN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc2ncnc(Nc3cc4nn(Cc5ccccc5)cc4c4ccccc34)c2c1
InChIInChI=1S/C28H22N6O2S/c1-2-37(35,36)33-20-12-13-25-23(14-20)28(30-18-29-25)31-26-15-27-24(21-10-6-7-11-22(21)26)17-34(32-27)16-19-8-4-3-5-9-19/h2-15,17-18,33H,1,16H2,(H,29,30,31)
InChIKeyDPRTZHAXTKXMLP-UHFFFAOYSA-N
MW506.59 g/mol
LogP5.81
Rot. Bonds7

About N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]ethenesulfonamide

N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]ethenesulfonamide (PubChem CID 22122585) has the molecular formula C28H22N6O2S and a molecular weight of 506.59 g/mol. Its IUPAC name is N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]ethenesulfonamide
PubChem CID22122585
Molecular FormulaC28H22N6O2S
Molecular Weight506.59 g/mol
Exact Mass506.15
IUPAC NameN-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc2ncnc(Nc3cc4nn(Cc5ccccc5)cc4c4ccccc34)c2c1
InChIInChI=1S/C28H22N6O2S/c1-2-37(35,36)33-20-12-13-25-23(14-20)28(30-18-29-25)31-26-15-27-24(21-10-6-7-11-22(21)26)17-34(32-27)16-19-8-4-3-5-9-19/h2-15,17-18,33H,1,16H2,(H,29,30,31)
InChIKeyDPRTZHAXTKXMLP-UHFFFAOYSA-N
XLogP5.81
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]-2-pyridinyl]ethenesulfonamide
CID 67599338
N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]-4,4,4-trifluorobut-2-enamide
CID 54299803
N-(2-benzylindazol-5-yl)quinazolin-4-amine
CID 101111695
N-(1-benzylpyrazol-3-yl)quinazolin-4-amine
CID 133287406
4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
CID 18535778
N-[4-[(1-benzylindol-5-yl)amino]quinazolin-6-yl]but-2-enamide
CID 54045069
N-[1-(1-benzylpyrazol-4-yl)ethyl]quinazolin-4-amine
CID 133416813
N-[4-(2-phenylethylamino)quinazolin-6-yl]-3-(prop-2-enoylamino)propanamide
CID 69463534
N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide
CID 15159375
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
N-[3-(6-bromo-2-pyridinyl)benzimidazol-5-yl]prop-2-enamide;N-[3-[6-[(3-chlorophenyl)methyl]pyrazin-2-yl]benzimidazol-5-yl]prop-2-enamide;N-[3-[6-(2-cyclopropylethyl)pyrimidin-4-yl]benzimidazol-5-yl]prop-2-enamide;N-[3-[6-(2-phenylethyl)pyrimidin-4-yl]benzimidazol-5-yl]ethenesulfonamide
CID 158860775
N-(3-chloro-4-fluorophenyl)-6-phenylselanylquinazolin-4-amine
CID 88532585

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]ethenesulfonamide?
The IUPAC name of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]ethenesulfonamide (CID 22122585) is N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]ethenesulfonamide.
What is the SMILES notation for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]ethenesulfonamide?
The canonical SMILES for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]ethenesulfonamide is C=CS(=O)(=O)Nc1ccc2ncnc(Nc3cc4nn(Cc5ccccc5)cc4c4ccccc34)c2c1.
What is the InChIKey of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]ethenesulfonamide?
The InChIKey is DPRTZHAXTKXMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O2S/c1-2-37(35,36)33-20-12-13-25-23(14-20)28(30-18-29-25)31-26-15-27-24(21-10-6-7-11-22(21)26)17-34(32-27)16-19-8-4-3-5-9-19/h2-15,17-18,33H,1,16H2,(H,29,30,31).
What are the key properties of N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]ethenesulfonamide?
N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]ethenesulfonamide has a molecular weight of 506.59 g/mol, XLogP of 5.81, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-benzylbenzo[e]indazol-5-yl)amino]quinazolin-6-yl]ethenesulfonamide is sourced from PubChem (CID 22122585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).