2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide

C29H32ClFN6O2S — CID 138676598

IUPAC2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide
SMILESCCc1cc(-c2cnc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C29H32ClFN6O2S/c1-4-18-13-19(14-21-17-33-29(35-27(18)21)34-22-9-11-23(12-10-22)37(2)3)20-15-25(31)28(32-16-20)36-40(38,39)26-8-6-5-7-24(26)30/h5-8,13-17,22-23H,4,9-12H2,1-3H3,(H,32,36)(H,33,34,35)
InChIKeyKRZODIVQGVHGHD-UHFFFAOYSA-N
MW583.13 g/mol
LogP6.13
Rot. Bonds8

About 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide

2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide (PubChem CID 138676598) has the molecular formula C29H32ClFN6O2S and a molecular weight of 583.13 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide
PubChem CID138676598
Molecular FormulaC29H32ClFN6O2S
Molecular Weight583.13 g/mol
Exact Mass582.20
IUPAC Name2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide
SMILESCCc1cc(-c2cnc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCC(N(C)C)CC3)nc12
InChIInChI=1S/C29H32ClFN6O2S/c1-4-18-13-19(14-21-17-33-29(35-27(18)21)34-22-9-11-23(12-10-22)37(2)3)20-15-25(31)28(32-16-20)36-40(38,39)26-8-6-5-7-24(26)30/h5-8,13-17,22-23H,4,9-12H2,1-3H3,(H,32,36)(H,33,34,35)
InChIKeyKRZODIVQGVHGHD-UHFFFAOYSA-N
XLogP6.13
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.13
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide (CID 138676598) is 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide is CCc1cc(-c2cnc(NS(=O)(=O)c3ccccc3Cl)c(F)c2)cc2cnc(NC3CCC(N(C)C)CC3)nc12.
What is the InChIKey of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide?
The InChIKey is KRZODIVQGVHGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClFN6O2S/c1-4-18-13-19(14-21-17-33-29(35-27(18)21)34-22-9-11-23(12-10-22)37(2)3)20-15-25(31)28(32-16-20)36-40(38,39)26-8-6-5-7-24(26)30/h5-8,13-17,22-23H,4,9-12H2,1-3H3,(H,32,36)(H,33,34,35).
What are the key properties of 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide?
2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide has a molecular weight of 583.13 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-3-fluoro-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 138676598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).