N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide

C29H31ClFN5O3S — CID 137352592

IUPACN-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide
SMILESCCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C29H31ClFN5O3S/c1-3-17-12-18(13-19-16-33-29(35-28(17)19)34-21-10-8-20(32)9-11-21)22-14-24(31)25(15-26(22)39-2)36-40(37,38)27-7-5-4-6-23(27)30/h4-7,12-16,20-21,36H,3,8-11,32H2,1-2H3,(H,33,34,35)
InChIKeyARCXOPOCJIPLEC-UHFFFAOYSA-N
MW584.12 g/mol
LogP6.14
Rot. Bonds8

About N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide

N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide (PubChem CID 137352592) has the molecular formula C29H31ClFN5O3S and a molecular weight of 584.12 g/mol. Its IUPAC name is N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide
PubChem CID137352592
Molecular FormulaC29H31ClFN5O3S
Molecular Weight584.12 g/mol
Exact Mass583.18
IUPAC NameN-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide
SMILESCCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCC(N)CC3)nc12
InChIInChI=1S/C29H31ClFN5O3S/c1-3-17-12-18(13-19-16-33-29(35-28(17)19)34-21-10-8-20(32)9-11-21)22-14-24(31)25(15-26(22)39-2)36-40(37,38)27-7-5-4-6-23(27)30/h4-7,12-16,20-21,36H,3,8-11,32H2,1-2H3,(H,33,34,35)
InChIKeyARCXOPOCJIPLEC-UHFFFAOYSA-N
XLogP6.14
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.12
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-5-fluoro-2-methoxyphenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-N-methylcarbamate
CID 142488930
6-[4-[(2-chlorophenyl)sulfonylmethyl]-5-fluoro-2-methoxyphenyl]-8-ethyl-N-(4-ethylcyclohexyl)quinazolin-2-amine
CID 148674155
N-[4-[2-[[(1R,3S)-3-aminocyclopentyl]amino]-8-ethylquinazolin-6-yl]-2-fluorophenyl]-2-chlorobenzenesulfonamide
CID 137351502
N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-4-ethyl-3-pyridinyl]-2-chlorobenzenesulfonamide
CID 162466249
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-6-(trifluoromethoxy)-2-pyridinyl]-2-chlorobenzenesulfonamide
CID 137352102
4-N-[6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethylquinazolin-2-yl]cyclohexane-1,4-diamine
CID 147554341
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]pyrazin-2-yl]-2-chlorobenzenesulfonamide
CID 137351484
N-[6-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-5-ethylpyridazin-3-yl]-2-chlorobenzenesulfonamide
CID 137351958
6-[6-[(2-chlorophenyl)sulfonylmethyl]-2-methoxy-3-pyridinyl]-8-ethyl-N-(4-ethylcyclohexyl)quinazolin-2-amine
CID 167623361
2-amino-N-[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]-3-fluorophenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]-3-methylbutanamide
CID 167194621
2-chloro-N-[5-[2-(cyclohexylamino)-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide
CID 138707719
[4-[[6-[4-[(2-chlorophenyl)sulfonylamino]phenyl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamic acid
CID 137351781

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide?
The IUPAC name of N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide (CID 137352592) is N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide?
The canonical SMILES for N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide is CCc1cc(-c2cc(F)c(NS(=O)(=O)c3ccccc3Cl)cc2OC)cc2cnc(NC3CCC(N)CC3)nc12.
What is the InChIKey of N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide?
The InChIKey is ARCXOPOCJIPLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN5O3S/c1-3-17-12-18(13-19-16-33-29(35-28(17)19)34-21-10-8-20(32)9-11-21)22-14-24(31)25(15-26(22)39-2)36-40(37,38)27-7-5-4-6-23(27)30/h4-7,12-16,20-21,36H,3,8-11,32H2,1-2H3,(H,33,34,35).
What are the key properties of N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide?
N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide has a molecular weight of 584.12 g/mol, XLogP of 6.14, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-2-fluoro-5-methoxyphenyl]-2-chlorobenzenesulfonamide is sourced from PubChem (CID 137352592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).