2-chloro-N-[5-[2-(cyclohexylamino)-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide

C28H28ClF2N5O3S — CID 138707067

IUPAC2-chloro-N-[5-[2-(cyclohexylamino)-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(C)(F)F)c2nc(NC3CCCCC3)ncc2c1
InChIInChI=1S/C28H28ClF2N5O3S/c1-28(30,31)21-15-17(14-18-16-32-27(35-25(18)21)33-19-8-4-3-5-9-19)20-12-13-24(34-26(20)39-2)36-40(37,38)23-11-7-6-10-22(23)29/h6-7,10-16,19H,3-5,8-9H2,1-2H3,(H,34,36)(H,32,33,35)
InChIKeyGTZNXVUBAUUGDE-UHFFFAOYSA-N
MW588.08 g/mol
LogP7.01
Rot. Bonds8

About 2-chloro-N-[5-[2-(cyclohexylamino)-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide

2-chloro-N-[5-[2-(cyclohexylamino)-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide (PubChem CID 138707067) has the molecular formula C28H28ClF2N5O3S and a molecular weight of 588.08 g/mol. Its IUPAC name is 2-chloro-N-[5-[2-(cyclohexylamino)-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[5-[2-(cyclohexylamino)-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide
PubChem CID138707067
Molecular FormulaC28H28ClF2N5O3S
Molecular Weight588.08 g/mol
Exact Mass587.16
IUPAC Name2-chloro-N-[5-[2-(cyclohexylamino)-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide
SMILESCOc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(C)(F)F)c2nc(NC3CCCCC3)ncc2c1
InChIInChI=1S/C28H28ClF2N5O3S/c1-28(30,31)21-15-17(14-18-16-32-27(35-25(18)21)33-19-8-4-3-5-9-19)20-12-13-24(34-26(20)39-2)36-40(37,38)23-11-7-6-10-22(23)29/h6-7,10-16,19H,3-5,8-9H2,1-2H3,(H,34,36)(H,32,33,35)
InChIKeyGTZNXVUBAUUGDE-UHFFFAOYSA-N
XLogP7.01
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.08
LogP ≤ 57.01
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-(cyclohexylamino)-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[5-[2-(cyclohexylamino)-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide (CID 138707067) is 2-chloro-N-[5-[2-(cyclohexylamino)-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[5-[2-(cyclohexylamino)-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[5-[2-(cyclohexylamino)-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide is COc1nc(NS(=O)(=O)c2ccccc2Cl)ccc1-c1cc(C(C)(F)F)c2nc(NC3CCCCC3)ncc2c1.
What is the InChIKey of 2-chloro-N-[5-[2-(cyclohexylamino)-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide?
The InChIKey is GTZNXVUBAUUGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N5O3S/c1-28(30,31)21-15-17(14-18-16-32-27(35-25(18)21)33-19-8-4-3-5-9-19)20-12-13-24(34-26(20)39-2)36-40(37,38)23-11-7-6-10-22(23)29/h6-7,10-16,19H,3-5,8-9H2,1-2H3,(H,34,36)(H,32,33,35).
What are the key properties of 2-chloro-N-[5-[2-(cyclohexylamino)-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide?
2-chloro-N-[5-[2-(cyclohexylamino)-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide has a molecular weight of 588.08 g/mol, XLogP of 7.01, 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-(cyclohexylamino)-8-(1,1-difluoroethyl)quinazolin-6-yl]-6-methoxy-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 138707067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).