[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamic acid

C28H26ClF3N6O5S — CID 137351755

IUPAC[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(NC(=O)O)CC3)ncc2c1
InChIInChI=1S/C28H26ClF3N6O5S/c1-43-25-19(10-11-23(36-25)38-44(41,42)22-5-3-2-4-21(22)29)15-12-16-14-33-26(37-24(16)20(13-15)28(30,31)32)34-17-6-8-18(9-7-17)35-27(39)40/h2-5,10-14,17-18,35H,6-9H2,1H3,(H,36,38)(H,39,40)(H,33,34,37)
InChIKeyYWTXSWXVUIVXMP-UHFFFAOYSA-N
MW651.07 g/mol
LogP6.16
Rot. Bonds8

About [4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamic acid

[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamic acid (PubChem CID 137351755) has the molecular formula C28H26ClF3N6O5S and a molecular weight of 651.07 g/mol. Its IUPAC name is [4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamic acid
PubChem CID137351755
Molecular FormulaC28H26ClF3N6O5S
Molecular Weight651.07 g/mol
Exact Mass650.13
IUPAC Name[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamic acid
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(NC(=O)O)CC3)ncc2c1
InChIInChI=1S/C28H26ClF3N6O5S/c1-43-25-19(10-11-23(36-25)38-44(41,42)22-5-3-2-4-21(22)29)15-12-16-14-33-26(37-24(16)20(13-15)28(30,31)32)34-17-6-8-18(9-7-17)35-27(39)40/h2-5,10-14,17-18,35H,6-9H2,1H3,(H,36,38)(H,39,40)(H,33,34,37)
InChIKeyYWTXSWXVUIVXMP-UHFFFAOYSA-N
XLogP6.16
TPSA155.43 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.07
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamic acid (CID 137351755) is [4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamic acid is COc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(F)(F)F)c2nc(NC3CCC(NC(=O)O)CC3)ncc2c1.
What is the InChIKey of [4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamic acid?
The InChIKey is YWTXSWXVUIVXMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N6O5S/c1-43-25-19(10-11-23(36-25)38-44(41,42)22-5-3-2-4-21(22)29)15-12-16-14-33-26(37-24(16)20(13-15)28(30,31)32)34-17-6-8-18(9-7-17)35-27(39)40/h2-5,10-14,17-18,35H,6-9H2,1H3,(H,36,38)(H,39,40)(H,33,34,37).
What are the key properties of [4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamic acid?
[4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamic acid has a molecular weight of 651.07 g/mol, XLogP of 6.16, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[6-[6-[(2-chlorophenyl)sulfonylamino]-2-methoxy-3-pyridinyl]-8-(trifluoromethyl)quinazolin-2-yl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 137351755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).