N-[4-[3-[(4-aminocyclohexyl)amino]-4H-quinazolin-7-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

C26H27ClFN5O2S — CID 155387334

IUPACN-[4-[3-[(4-aminocyclohexyl)amino]-4H-quinazolin-7-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
SMILESNC1CCC(NN2C=Nc3cc(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)ccc3C2)CC1
InChIInChI=1S/C26H27ClFN5O2S/c27-22-3-1-2-4-26(22)36(34,35)32-24-12-7-17(13-23(24)28)18-5-6-19-15-33(16-30-25(19)14-18)31-21-10-8-20(29)9-11-21/h1-7,12-14,16,20-21,31-32H,8-11,15,29H2
InChIKeyWXAZQRYDEFDJEG-UHFFFAOYSA-N
MW528.05 g/mol
LogP5.20
Rot. Bonds6

About N-[4-[3-[(4-aminocyclohexyl)amino]-4H-quinazolin-7-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide

N-[4-[3-[(4-aminocyclohexyl)amino]-4H-quinazolin-7-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (PubChem CID 155387334) has the molecular formula C26H27ClFN5O2S and a molecular weight of 528.05 g/mol. Its IUPAC name is N-[4-[3-[(4-aminocyclohexyl)amino]-4H-quinazolin-7-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[(4-aminocyclohexyl)amino]-4H-quinazolin-7-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
PubChem CID155387334
Molecular FormulaC26H27ClFN5O2S
Molecular Weight528.05 g/mol
Exact Mass527.16
IUPAC NameN-[4-[3-[(4-aminocyclohexyl)amino]-4H-quinazolin-7-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
SMILESNC1CCC(NN2C=Nc3cc(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)ccc3C2)CC1
InChIInChI=1S/C26H27ClFN5O2S/c27-22-3-1-2-4-26(22)36(34,35)32-24-12-7-17(13-23(24)28)18-5-6-19-15-33(16-30-25(19)14-18)31-21-10-8-20(29)9-11-21/h1-7,12-14,16,20-21,31-32H,8-11,15,29H2
InChIKeyWXAZQRYDEFDJEG-UHFFFAOYSA-N
XLogP5.20
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.05
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[2-[[(1R,3R)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 137351880
N-[4-[2-[[(1S,3S)-3-aminocyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 169039469
N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 137351502
N-[4-(4-amino-1-cyclopentylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 59981322
N-[4-[4-amino-7-(4-aminocyclohexen-1-yl)-1-ethylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 164769266
N-[4-[2-[[1-(3-aminopropyl)cyclopentyl]amino]quinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 142590383
2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide
CID 167194621
N-[4-[4-amino-7-[(4S)-4-(oxetan-3-ylamino)cyclohexen-1-yl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 162391302
N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide
CID 137352592
N-(4-chloro-2-fluorophenyl)-2-hydrazinylbenzenesulfonamide
CID 61470421
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-5-chloro-2-fluorophenyl]-2-chlorobenzenesulfonamide;dihydrochloride
CID 154853051
2-chloro-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 7941095

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[(4-aminocyclohexyl)amino]-4H-quinazolin-7-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[3-[(4-aminocyclohexyl)amino]-4H-quinazolin-7-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide (CID 155387334) is N-[4-[3-[(4-aminocyclohexyl)amino]-4H-quinazolin-7-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[3-[(4-aminocyclohexyl)amino]-4H-quinazolin-7-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[3-[(4-aminocyclohexyl)amino]-4H-quinazolin-7-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is NC1CCC(NN2C=Nc3cc(-c4ccc(NS(=O)(=O)c5ccccc5Cl)c(F)c4)ccc3C2)CC1.
What is the InChIKey of N-[4-[3-[(4-aminocyclohexyl)amino]-4H-quinazolin-7-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
The InChIKey is WXAZQRYDEFDJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O2S/c27-22-3-1-2-4-26(22)36(34,35)32-24-12-7-17(13-23(24)28)18-5-6-19-15-33(16-30-25(19)14-18)31-21-10-8-20(29)9-11-21/h1-7,12-14,16,20-21,31-32H,8-11,15,29H2.
What are the key properties of N-[4-[3-[(4-aminocyclohexyl)amino]-4H-quinazolin-7-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide?
N-[4-[3-[(4-aminocyclohexyl)amino]-4H-quinazolin-7-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide has a molecular weight of 528.05 g/mol, XLogP of 5.20, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[(4-aminocyclohexyl)amino]-4H-quinazolin-7-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 155387334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).